N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C33H49N5O2S — CID 90087472

IUPACN-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN3CCCC(C)C3)ccc21
InChIInChI=1S/C33H49N5O2S/c1-6-26(7-2)38-30-14-13-25(20-28(30)35-31(38)21-27-12-9-18-41-27)32(39)36-29(19-23(3)4)33(40)34-15-10-17-37-16-8-11-24(5)22-37/h9,12-14,18,20,23-24,26,29H,6-8,10-11,15-17,19,21-22H2,1-5H3,(H,34,40)(H,36,39)/t24?,29-/m0/s1
InChIKeyNUGXVUWQSWVTLN-PEFOLFAWSA-N
MW579.86 g/mol
LogP6.43
Rot. Bonds14

About N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087472) has the molecular formula C33H49N5O2S and a molecular weight of 579.86 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087472
Molecular FormulaC33H49N5O2S
Molecular Weight579.86 g/mol
Exact Mass579.36
IUPAC NameN-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN3CCCC(C)C3)ccc21
InChIInChI=1S/C33H49N5O2S/c1-6-26(7-2)38-30-14-13-25(20-28(30)35-31(38)21-27-12-9-18-41-27)32(39)36-29(19-23(3)4)33(40)34-15-10-17-37-16-8-11-24(5)22-37/h9,12-14,18,20,23-24,26,29H,6-8,10-11,15-17,19,21-22H2,1-5H3,(H,34,40)(H,36,39)/t24?,29-/m0/s1
InChIKeyNUGXVUWQSWVTLN-PEFOLFAWSA-N
XLogP6.43
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.86
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087472) is N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN3CCCC(C)C3)ccc21.
What is the InChIKey of N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is NUGXVUWQSWVTLN-PEFOLFAWSA-N. The full InChI is InChI=1S/C33H49N5O2S/c1-6-26(7-2)38-30-14-13-25(20-28(30)35-31(38)21-27-12-9-18-41-27)32(39)36-29(19-23(3)4)33(40)34-15-10-17-37-16-8-11-24(5)22-37/h9,12-14,18,20,23-24,26,29H,6-8,10-11,15-17,19,21-22H2,1-5H3,(H,34,40)(H,36,39)/t24?,29-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 579.86 g/mol, XLogP of 6.43, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[3-(3-methylpiperidin-1-yl)propylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).