(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone

C16H20ClN3OS — CID 11551796

IUPAC(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone
SMILESCN(C)CCCSc1ncc(C(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H20ClN3OS/c1-19(2)9-4-10-22-16-18-11-14(20(16)3)15(21)12-5-7-13(17)8-6-12/h5-8,11H,4,9-10H2,1-3H3
InChIKeyVIKOHWDIBJCRQE-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.35
Rot. Bonds7

About (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone

(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone (PubChem CID 11551796) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone
PubChem CID11551796
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone
SMILESCN(C)CCCSc1ncc(C(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H20ClN3OS/c1-19(2)9-4-10-22-16-18-11-14(20(16)3)15(21)12-5-7-13(17)8-6-12/h5-8,11H,4,9-10H2,1-3H3
InChIKeyVIKOHWDIBJCRQE-UHFFFAOYSA-N
XLogP3.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methyl-1H-imidazol-5-yl)(phenyl)methanone
CID 914663
(4-chlorophenyl)(2-((1-isopropylpiperidin-4-yl)methoxy)-3-methyl-3H-imidazol-4-yl)methanone
CID 10134089
(4-chlorophenyl)(2-(1-isopropylpiperidin-4-ylthio)-1-methyl-1H-imidazol-5-yl)methanone
CID 10156476
(3-chlorophenyl)(2-((1-isopropylpiperidin-4-yl)methoxy)-1-methyl-1H-imidazol-5-yl)methanone
CID 10292893
1-(4-Chlorophenyl)-2-{[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulfanyl}-1-ethanone
CID 2763899
1-(4-chlorophenyl)-2-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]-1-ethanone
CID 3755487
(4-chlorophenyl)(1-methyl-2-(3-(piperidin-1-yl)propylthio)-1H-imidazol-5-yl)methanone
CID 10177656
3-(5-(4-chlorobenzyl)-1-methyl-1H-imidazol-2-ylthio)-N,N-dimethylpropan-1-amine
CID 11544339
(4-chlorophenyl)(2-(1-isopropylpiperidin-4-yloxy)-1-methyl-1H-imidazol-5-yl)methanone
CID 11545034
(4-chlorophenyl)(1-methyl-2-(3-(piperidin-1-yl)propoxy)-1H-imidazol-5-yl)methanone
CID 11574091
(4-chlorophenyl)(1-methyl-2-(3-(piperidin-1-yl)propylamino)-1H-imidazol-5-yl)methanone
CID 11602952
(4-chlorophenyl)(1-methyl-2-(4-(piperidin-1-yl)butylthio)-1H-imidazol-5-yl)methanone
CID 11625318

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone (CID 11551796) is (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone is CN(C)CCCSc1ncc(C(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone?
The InChIKey is VIKOHWDIBJCRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-19(2)9-4-10-22-16-18-11-14(20(16)3)15(21)12-5-7-13(17)8-6-12/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone?
(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone has a molecular weight of 337.88 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanone is sourced from PubChem (CID 11551796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).