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

C23H31N3O2S — CID 126515368

IUPACN-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CCO)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC
InChIInChI=1S/C23H31N3O2S/c1-4-17(11-12-27)24-23(28)16-9-10-21-20(14-16)25-22(15-19-8-7-13-29-19)26(21)18(5-2)6-3/h7-10,13-14,17-18,27H,4-6,11-12,15H2,1-3H3,(H,24,28)
InChIKeyVBDDLTANAHUDKU-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.94
Rot. Bonds10

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

N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 126515368) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID126515368
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CCO)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC
InChIInChI=1S/C23H31N3O2S/c1-4-17(11-12-27)24-23(28)16-9-10-21-20(14-16)25-22(15-19-8-7-13-29-19)26(21)18(5-2)6-3/h7-10,13-14,17-18,27H,4-6,11-12,15H2,1-3H3,(H,24,28)
InChIKeyVBDDLTANAHUDKU-UHFFFAOYSA-N
XLogP4.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087376
N-(1-hydroxy-3-methylpentan-2-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123616405
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 73442763
N-[(2S)-4-methyl-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087413
5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 118427522
N-[(2S)-4-methyl-1-oxo-1-(thiophen-2-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087408
3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 118427398
2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid
CID 90079549
2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 126515260
N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 126515340
N-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123872779

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 126515368) is N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CCO)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC.
What is the InChIKey of N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is VBDDLTANAHUDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-4-17(11-12-27)24-23(28)16-9-10-21-20(14-16)25-22(15-19-8-7-13-29-19)26(21)18(5-2)6-3/h7-10,13-14,17-18,27H,4-6,11-12,15H2,1-3H3,(H,24,28).
What are the key properties of N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 126515368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).