(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

C25H27N3O2S — CID 32890787

IUPAC(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESC[C@@](Cc1nc2ccccc2s1)(C(=O)N1CCN(C(=O)C2CC2)CC1)c1ccccc1
InChIInChI=1S/C25H27N3O2S/c1-25(19-7-3-2-4-8-19,17-22-26-20-9-5-6-10-21(20)31-22)24(30)28-15-13-27(14-16-28)23(29)18-11-12-18/h2-10,18H,11-17H2,1H3/t25-/m0/s1
InChIKeyQWDMBXKDQYMAFN-VWLOTQADSA-N
MW433.58 g/mol
LogP3.88
Rot. Bonds5

About (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 32890787) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID32890787
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESC[C@@](Cc1nc2ccccc2s1)(C(=O)N1CCN(C(=O)C2CC2)CC1)c1ccccc1
InChIInChI=1S/C25H27N3O2S/c1-25(19-7-3-2-4-8-19,17-22-26-20-9-5-6-10-21(20)31-22)24(30)28-15-13-27(14-16-28)23(29)18-11-12-18/h2-10,18H,11-17H2,1H3/t25-/m0/s1
InChIKeyQWDMBXKDQYMAFN-VWLOTQADSA-N
XLogP3.88
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one 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

3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 55592805
3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119540157
2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide
CID 55406123
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
CID 60560756
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
CID 119476435
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-(piperidin-3-ylmethyl)propanamide
CID 119461907
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 32890787) is (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is C[C@@](Cc1nc2ccccc2s1)(C(=O)N1CCN(C(=O)C2CC2)CC1)c1ccccc1.
What is the InChIKey of (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is QWDMBXKDQYMAFN-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-25(19-7-3-2-4-8-19,17-22-26-20-9-5-6-10-21(20)31-22)24(30)28-15-13-27(14-16-28)23(29)18-11-12-18/h2-10,18H,11-17H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 433.58 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 32890787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).