N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide

C24H35N3OS — CID 141217282

IUPACN-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide
SMILESCCCCc1ncc(CNC(=O)C(CS)CC2CCCC2)n1Cc1ccccc1
InChIInChI=1S/C24H35N3OS/c1-2-3-13-23-25-15-22(27(23)17-20-11-5-4-6-12-20)16-26-24(28)21(18-29)14-19-9-7-8-10-19/h4-6,11-12,15,19,21,29H,2-3,7-10,13-14,16-18H2,1H3,(H,26,28)
InChIKeyPDXOAGZYZNAKOQ-UHFFFAOYSA-N
MW413.63 g/mol
LogP5.02
Rot. Bonds11

About N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide

N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide (PubChem CID 141217282) has the molecular formula C24H35N3OS and a molecular weight of 413.63 g/mol. Its IUPAC name is N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide
PubChem CID141217282
Molecular FormulaC24H35N3OS
Molecular Weight413.63 g/mol
Exact Mass413.25
IUPAC NameN-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide
SMILESCCCCc1ncc(CNC(=O)C(CS)CC2CCCC2)n1Cc1ccccc1
InChIInChI=1S/C24H35N3OS/c1-2-3-13-23-25-15-22(27(23)17-20-11-5-4-6-12-20)16-26-24(28)21(18-29)14-19-9-7-8-10-19/h4-6,11-12,15,19,21,29H,2-3,7-10,13-14,16-18H2,1H3,(H,26,28)
InChIKeyPDXOAGZYZNAKOQ-UHFFFAOYSA-N
XLogP5.02
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 52913511
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442
2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide
CID 141217309
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
CID 22400417
4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 87550344
2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
CID 67794928
(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide?
The IUPAC name of N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide (CID 141217282) is N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide.
What is the SMILES notation for N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide?
The canonical SMILES for N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide is CCCCc1ncc(CNC(=O)C(CS)CC2CCCC2)n1Cc1ccccc1.
What is the InChIKey of N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide?
The InChIKey is PDXOAGZYZNAKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3OS/c1-2-3-13-23-25-15-22(27(23)17-20-11-5-4-6-12-20)16-26-24(28)21(18-29)14-19-9-7-8-10-19/h4-6,11-12,15,19,21,29H,2-3,7-10,13-14,16-18H2,1H3,(H,26,28).
What are the key properties of N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide?
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide has a molecular weight of 413.63 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide is sourced from PubChem (CID 141217282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).