[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone

C20H20ClN3OS — CID 7577746

IUPAC[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c1
InChIInChI=1S/C20H20ClN3OS/c1-13-4-3-5-15(12-13)19(25)23-8-10-24(11-9-23)20-22-18-14(2)16(21)6-7-17(18)26-20/h3-7,12H,8-11H2,1-2H3
InChIKeyPMSQJXMFHSMDIE-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.53
Rot. Bonds2

About [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone (PubChem CID 7577746) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
PubChem CID7577746
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c1
InChIInChI=1S/C20H20ClN3OS/c1-13-4-3-5-15(12-13)19(25)23-8-10-24(11-9-23)20-22-18-14(2)16(21)6-7-17(18)26-20/h3-7,12H,8-11H2,1-2H3
InChIKeyPMSQJXMFHSMDIE-UHFFFAOYSA-N
XLogP4.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 121081490
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 41148293
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41027453
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44898841
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41027463
5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941639
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597088
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539494

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone (CID 7577746) is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c1.
What is the InChIKey of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is PMSQJXMFHSMDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-13-4-3-5-15(12-13)19(25)23-8-10-24(11-9-23)20-22-18-14(2)16(21)6-7-17(18)26-20/h3-7,12H,8-11H2,1-2H3.
What are the key properties of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone?
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 385.92 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 7577746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).