A1ITI

(5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide

Created:2024-11-07
Last modified:  2024-12-04

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count65
Aromatic Bond Count16
2D diagram of A1ITI
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Chemical Component Summary

Name(5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide
Systematic Name (OpenEye OEToolkits)(5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide
FormulaC25 H29 Br N4 O2 S
Molecular Weight529.492
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCNC(=O)[CH]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc4sccc34
SMILESOpenEye OEToolkits2.0.7CCc1cc(ccc1CN2CCN(CCC2C(=O)NCC)C(=O)c3cncc4c3ccs4)Br
Canonical SMILESCACTVS3.385 CCNC(=O)[C@H]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc4sccc34
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1cc(ccc1CN2CCN(CC[C@@H]2C(=O)NCC)C(=O)c3cncc4c3ccs4)Br
InChIInChI1.06 InChI=1S/C25H29BrN4O2S/c1-3-17-13-19(26)6-5-18(17)16-30-11-10-29(9-7-22(30)24(31)28-4-2)25(32)21-14-27-15-23-20(21)8-12-33-23/h5-6,8,12-15,22H,3-4,7,9-11,16H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyInChI1.06 XJUPLZSRHVEZGN-JOCHJYFZSA-N

Related Resource References

Resource NameReference
PubChem 172432041