(4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone

C19H25ClN4OS — CID 11682626

IUPAC(4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone
SMILESCN1CCN(CCCSc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIInChI=1S/C19H25ClN4OS/c1-22-9-11-24(12-10-22)8-3-13-26-19-21-14-17(23(19)2)18(25)15-4-6-16(20)7-5-15/h4-7,14H,3,8-13H2,1-2H3
InChIKeyBYVXELKNVXAWNV-UHFFFAOYSA-N
MW392.96 g/mol
LogP3.03
Rot. Bonds7

About (4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone

(4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone (PubChem CID 11682626) has the molecular formula C19H25ClN4OS and a molecular weight of 392.96 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone
PubChem CID11682626
Molecular FormulaC19H25ClN4OS
Molecular Weight392.96 g/mol
Exact Mass392.14
IUPAC Name(4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone
SMILESCN1CCN(CCCSc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIInChI=1S/C19H25ClN4OS/c1-22-9-11-24(12-10-22)8-3-13-26-19-21-14-17(23(19)2)18(25)15-4-6-16(20)7-5-15/h4-7,14H,3,8-13H2,1-2H3
InChIKeyBYVXELKNVXAWNV-UHFFFAOYSA-N
XLogP3.03
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 53.03
H-Bond Donors ≤ 50
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 (4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone (CID 11682626) is (4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone is CN1CCN(CCCSc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1.
What is the InChIKey of (4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone?
The InChIKey is BYVXELKNVXAWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4OS/c1-22-9-11-24(12-10-22)8-3-13-26-19-21-14-17(23(19)2)18(25)15-4-6-16(20)7-5-15/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone?
(4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone has a molecular weight of 392.96 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone is sourced from PubChem (CID 11682626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).