N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C25H30N8O2S — CID 90087605

IUPACN-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@H]3CC(C)N(Cc4nn[nH]n4)C3=O)ccc21
InChIInChI=1S/C25H30N8O2S/c1-4-17(5-2)33-21-9-8-16(12-19(21)26-23(33)13-18-7-6-10-36-18)24(34)27-20-11-15(3)32(25(20)35)14-22-28-30-31-29-22/h6-10,12,15,17,20H,4-5,11,13-14H2,1-3H3,(H,27,34)(H,28,29,30,31)/t15?,20-/m0/s1
InChIKeyKZDNOIKIGFJCKA-MBABXSBOSA-N
MW506.64 g/mol
LogP3.48
Rot. Bonds9

About N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087605) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087605
Molecular FormulaC25H30N8O2S
Molecular Weight506.64 g/mol
Exact Mass506.22
IUPAC NameN-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@H]3CC(C)N(Cc4nn[nH]n4)C3=O)ccc21
InChIInChI=1S/C25H30N8O2S/c1-4-17(5-2)33-21-9-8-16(12-19(21)26-23(33)13-18-7-6-10-36-18)24(34)27-20-11-15(3)32(25(20)35)14-22-28-30-31-29-22/h6-10,12,15,17,20H,4-5,11,13-14H2,1-3H3,(H,27,34)(H,28,29,30,31)/t15?,20-/m0/s1
InChIKeyKZDNOIKIGFJCKA-MBABXSBOSA-N
XLogP3.48
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087605) is N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@H]3CC(C)N(Cc4nn[nH]n4)C3=O)ccc21.
What is the InChIKey of N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is KZDNOIKIGFJCKA-MBABXSBOSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-4-17(5-2)33-21-9-8-16(12-19(21)26-23(33)13-18-7-6-10-36-18)24(34)27-20-11-15(3)32(25(20)35)14-22-28-30-31-29-22/h6-10,12,15,17,20H,4-5,11,13-14H2,1-3H3,(H,27,34)(H,28,29,30,31)/t15?,20-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 506.64 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).