N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C25H29N3O2S2 — CID 90087588

IUPACN-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCO)c3ccsc3)ccc21
InChIInChI=1S/C25H29N3O2S2/c1-3-19(4-2)28-23-8-7-17(14-22(23)26-24(28)15-20-6-5-12-32-20)25(30)27-21(9-11-29)18-10-13-31-16-18/h5-8,10,12-14,16,19,21,29H,3-4,9,11,15H2,1-2H3,(H,27,30)
InChIKeyBSDAZUKMSGCVTQ-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.96
Rot. Bonds10

About N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087588) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087588
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC NameN-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCO)c3ccsc3)ccc21
InChIInChI=1S/C25H29N3O2S2/c1-3-19(4-2)28-23-8-7-17(14-22(23)26-24(28)15-20-6-5-12-32-20)25(30)27-21(9-11-29)18-10-13-31-16-18/h5-8,10,12-14,16,19,21,29H,3-4,9,11,15H2,1-2H3,(H,27,30)
InChIKeyBSDAZUKMSGCVTQ-UHFFFAOYSA-N
XLogP5.96
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087588) is N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCO)c3ccsc3)ccc21.
What is the InChIKey of N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is BSDAZUKMSGCVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-3-19(4-2)28-23-8-7-17(14-22(23)26-24(28)15-20-6-5-12-32-20)25(30)27-21(9-11-29)18-10-13-31-16-18/h5-8,10,12-14,16,19,21,29H,3-4,9,11,15H2,1-2H3,(H,27,30).
What are the key properties of N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-1-thiophen-3-ylpropyl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).