N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide

C21H30FN3OS — CID 141217344

IUPACN-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
SMILESCCCCc1ncc(CNC(=O)C(S)CC(C)C)n1Cc1cccc(F)c1
InChIInChI=1S/C21H30FN3OS/c1-4-5-9-20-23-12-18(13-24-21(26)19(27)10-15(2)3)25(20)14-16-7-6-8-17(22)11-16/h6-8,11-12,15,19,27H,4-5,9-10,13-14H2,1-3H3,(H,24,26)
InChIKeyMWHNDJAIDCCZFK-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.37
Rot. Bonds10

About N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide

N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide (PubChem CID 141217344) has the molecular formula C21H30FN3OS and a molecular weight of 391.56 g/mol. Its IUPAC name is N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide.

Molecular Properties

Compound NameN-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
PubChem CID141217344
Molecular FormulaC21H30FN3OS
Molecular Weight391.56 g/mol
Exact Mass391.21
IUPAC NameN-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
SMILESCCCCc1ncc(CNC(=O)C(S)CC(C)C)n1Cc1cccc(F)c1
InChIInChI=1S/C21H30FN3OS/c1-4-5-9-20-23-12-18(13-24-21(26)19(27)10-15(2)3)25(20)14-16-7-6-8-17(22)11-16/h6-8,11-12,15,19,27H,4-5,9-10,13-14H2,1-3H3,(H,24,26)
InChIKeyMWHNDJAIDCCZFK-UHFFFAOYSA-N
XLogP4.37
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.37
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

4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
N-[[3-[(3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 65172672
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442
(2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 141327941
2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316
(2S)-2-[(3-fluorophenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71461261
2-[(3-fluorophenyl)methylamino]-N-pentylpropanamide
CID 43123289
(2R)-4-(3-fluorophenyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 96559898
2-amino-N-[2-(3-fluorophenyl)ethyl]-4-methylpentanamide
CID 43566283
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid
CID 115186223

Frequently Asked Questions

What is the IUPAC name of N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
The IUPAC name of N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide (CID 141217344) is N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide.
What is the SMILES notation for N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
The canonical SMILES for N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide is CCCCc1ncc(CNC(=O)C(S)CC(C)C)n1Cc1cccc(F)c1.
What is the InChIKey of N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
The InChIKey is MWHNDJAIDCCZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3OS/c1-4-5-9-20-23-12-18(13-24-21(26)19(27)10-15(2)3)25(20)14-16-7-6-8-17(22)11-16/h6-8,11-12,15,19,27H,4-5,9-10,13-14H2,1-3H3,(H,24,26).
What are the key properties of N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide has a molecular weight of 391.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide is sourced from PubChem (CID 141217344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).