2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C24H29N3OS — CID 16938729

IUPAC2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCN(c3nc4c(C(C)C)cccc4s3)CC2)cc1C
InChIInChI=1S/C24H29N3OS/c1-16(2)20-6-5-7-21-23(20)25-24(29-21)27-12-10-26(11-13-27)22(28)15-19-9-8-17(3)18(4)14-19/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyFCBNWOPGSWWDEU-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.93
Rot. Bonds4

About 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 16938729) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID16938729
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCN(c3nc4c(C(C)C)cccc4s3)CC2)cc1C
InChIInChI=1S/C24H29N3OS/c1-16(2)20-6-5-7-21-23(20)25-24(29-21)27-12-10-26(11-13-27)22(28)15-19-9-8-17(3)18(4)14-19/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyFCBNWOPGSWWDEU-UHFFFAOYSA-N
XLogP4.93
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126497
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41363046
3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 16938672
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838085
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 41139683
4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 16938698
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719218
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 16838876

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 16938729) is 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is Cc1ccc(CC(=O)N2CCN(c3nc4c(C(C)C)cccc4s3)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is FCBNWOPGSWWDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-16(2)20-6-5-7-21-23(20)25-24(29-21)27-12-10-26(11-13-27)22(28)15-19-9-8-17(3)18(4)14-19/h5-9,14,16H,10-13,15H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 407.58 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16938729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).