2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C24H27N3OS — CID 165093324

IUPAC2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1ccc2sc(N3CCN(C(=O)Cc4ccc(C5CC5)cc4)C(C)C3)nc2c1
InChIInChI=1S/C24H27N3OS/c1-16-3-10-22-21(13-16)25-24(29-22)26-11-12-27(17(2)15-26)23(28)14-18-4-6-19(7-5-18)20-8-9-20/h3-7,10,13,17,20H,8-9,11-12,14-15H2,1-2H3
InChIKeyHSSJCYWLEDYNHA-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.76
Rot. Bonds4

About 2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 165093324) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID165093324
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1ccc2sc(N3CCN(C(=O)Cc4ccc(C5CC5)cc4)C(C)C3)nc2c1
InChIInChI=1S/C24H27N3OS/c1-16-3-10-22-21(13-16)25-24(29-22)26-11-12-27(17(2)15-26)23(28)14-18-4-6-19(7-5-18)20-8-9-20/h3-7,10,13,17,20H,8-9,11-12,14-15H2,1-2H3
InChIKeyHSSJCYWLEDYNHA-UHFFFAOYSA-N
XLogP4.76
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethanone
CID 155161645
2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 155161650
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
(1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone
CID 118013397
1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 7296796
2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 5161595
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one
CID 3548601
1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 59456858
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93006734
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 4675285
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580774

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 165093324) is 2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is Cc1ccc2sc(N3CCN(C(=O)Cc4ccc(C5CC5)cc4)C(C)C3)nc2c1.
What is the InChIKey of 2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is HSSJCYWLEDYNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-16-3-10-22-21(13-16)25-24(29-22)26-11-12-27(17(2)15-26)23(28)14-18-4-6-19(7-5-18)20-8-9-20/h3-7,10,13,17,20H,8-9,11-12,14-15H2,1-2H3.
What are the key properties of 2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 405.57 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylphenyl)-1-[2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 165093324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).