(2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone

C16H18Cl2N4OS — CID 120877708

IUPAC(2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
SMILESCSc1cc(C(=O)N2CCNCC2c2nccn2C)c(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N4OS/c1-21-5-4-20-15(21)13-9-19-3-6-22(13)16(23)10-7-14(24-2)12(18)8-11(10)17/h4-5,7-8,13,19H,3,6,9H2,1-2H3
InChIKeyBEFKSVIISRKAOV-UHFFFAOYSA-N
MW385.32 g/mol
LogP3.24
Rot. Bonds3

About (2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone

(2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone (PubChem CID 120877708) has the molecular formula C16H18Cl2N4OS and a molecular weight of 385.32 g/mol. Its IUPAC name is (2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
PubChem CID120877708
Molecular FormulaC16H18Cl2N4OS
Molecular Weight385.32 g/mol
Exact Mass384.06
IUPAC Name(2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
SMILESCSc1cc(C(=O)N2CCNCC2c2nccn2C)c(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N4OS/c1-21-5-4-20-15(21)13-9-19-3-6-22(13)16(23)10-7-14(24-2)12(18)8-11(10)17/h4-5,7-8,13,19H,3,6,9H2,1-2H3
InChIKeyBEFKSVIISRKAOV-UHFFFAOYSA-N
XLogP3.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-4,5-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120878629
(3,5-dichlorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880230
(2,5-dichlorothiophen-3-yl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120878803
(2,4-difluoro-5-methylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120877772
(4-chloro-1H-pyrrol-2-yl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120877855
(2-fluoro-4-methylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120879020
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120878813
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 120878312
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylquinolin-3-yl)methanone
CID 120877926
(2-fluoro-4,5-dimethoxyphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120879795
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 120879634
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120878912

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone (CID 120877708) is (2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone is CSc1cc(C(=O)N2CCNCC2c2nccn2C)c(Cl)cc1Cl.
What is the InChIKey of (2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is BEFKSVIISRKAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4OS/c1-21-5-4-20-15(21)13-9-19-3-6-22(13)16(23)10-7-14(24-2)12(18)8-11(10)17/h4-5,7-8,13,19H,3,6,9H2,1-2H3.
What are the key properties of (2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
(2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 385.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-5-methylsulfanylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 120877708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).