N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide

C23H32N4O2S — CID 90087591

IUPACN-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cscn2)nc2cc(C(=O)N[C@H](CO)CC(C)C)ccc21
InChIInChI=1S/C23H32N4O2S/c1-5-19(6-2)27-21-8-7-16(23(29)25-17(12-28)9-15(3)4)10-20(21)26-22(27)11-18-13-30-14-24-18/h7-8,10,13-15,17,19,28H,5-6,9,11-12H2,1-4H3,(H,25,29)/t17-/m0/s1
InChIKeyVITZIHHLHIXFJI-KRWDZBQOSA-N
MW428.60 g/mol
LogP4.58
Rot. Bonds10

About N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087591) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087591
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC NameN-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cscn2)nc2cc(C(=O)N[C@H](CO)CC(C)C)ccc21
InChIInChI=1S/C23H32N4O2S/c1-5-19(6-2)27-21-8-7-16(23(29)25-17(12-28)9-15(3)4)10-20(21)26-22(27)11-18-13-30-14-24-18/h7-8,10,13-15,17,19,28H,5-6,9,11-12H2,1-4H3,(H,25,29)/t17-/m0/s1
InChIKeyVITZIHHLHIXFJI-KRWDZBQOSA-N
XLogP4.58
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 73442763
2-[(2-benzyl-1-pentan-3-ylbenzimidazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 118427561
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
N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 126515368
N-(1-hydroxy-3-methylpentan-2-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123616405
(2S)-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079695
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
2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide
CID 90087485
2-(cyclopentylmethyl)-N-(1-hydroxyhexan-2-yl)-1-pentan-3-ylbenzimidazole-5-carboxamide
CID 90087668
N-[(2S)-1-[4-(diethylamino)butylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087597
2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083826

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide (CID 90087591) is N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cscn2)nc2cc(C(=O)N[C@H](CO)CC(C)C)ccc21.
What is the InChIKey of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is VITZIHHLHIXFJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-5-19(6-2)27-21-8-7-16(23(29)25-17(12-28)9-15(3)4)10-20(21)26-22(27)11-18-13-30-14-24-18/h7-8,10,13-15,17,19,28H,5-6,9,11-12H2,1-4H3,(H,25,29)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).