N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide

C23H35N3OS — CID 141217328

IUPACN-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
SMILESCCCCc1ncc(CNC(=O)C(CS)CCC(C)C)n1Cc1ccccc1
InChIInChI=1S/C23H35N3OS/c1-4-5-11-22-24-14-21(26(22)16-19-9-7-6-8-10-19)15-25-23(27)20(17-28)13-12-18(2)3/h6-10,14,18,20,28H,4-5,11-13,15-17H2,1-3H3,(H,25,27)
InChIKeySGDFBJNZLVLPSM-UHFFFAOYSA-N
MW401.62 g/mol
LogP4.87
Rot. Bonds12

About N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide

N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide (PubChem CID 141217328) has the molecular formula C23H35N3OS and a molecular weight of 401.62 g/mol. Its IUPAC name is N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide.

Molecular Properties

Compound NameN-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
PubChem CID141217328
Molecular FormulaC23H35N3OS
Molecular Weight401.62 g/mol
Exact Mass401.25
IUPAC NameN-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
SMILESCCCCc1ncc(CNC(=O)C(CS)CCC(C)C)n1Cc1ccccc1
InChIInChI=1S/C23H35N3OS/c1-4-5-11-22-24-14-21(26(22)16-19-9-7-6-8-10-19)15-25-23(27)20(17-28)13-12-18(2)3/h6-10,14,18,20,28H,4-5,11-13,15-17H2,1-3H3,(H,25,27)
InChIKeySGDFBJNZLVLPSM-UHFFFAOYSA-N
XLogP4.87
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 54.87
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]-2-(cyclopentylmethyl)-3-sulfanylpropanamide
CID 141217282
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 141217344
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
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
2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218480
(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide
CID 141219080
2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
CID 67794928

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide?
The IUPAC name of N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide (CID 141217328) is N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide.
What is the SMILES notation for N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide?
The canonical SMILES for N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide is CCCCc1ncc(CNC(=O)C(CS)CCC(C)C)n1Cc1ccccc1.
What is the InChIKey of N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide?
The InChIKey is SGDFBJNZLVLPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3OS/c1-4-5-11-22-24-14-21(26(22)16-19-9-7-6-8-10-19)15-25-23(27)20(17-28)13-12-18(2)3/h6-10,14,18,20,28H,4-5,11-13,15-17H2,1-3H3,(H,25,27).
What are the key properties of N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide?
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide has a molecular weight of 401.62 g/mol, XLogP of 4.87, 12 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]-5-methyl-2-(sulfanylmethyl)hexanamide is sourced from PubChem (CID 141217328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).