3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one

C24H29N3OS — CID 55592805

IUPAC3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)N1CCN(C(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)CC1
InChIInChI=1S/C24H29N3OS/c1-18(2)26-13-15-27(16-14-26)23(28)24(3,19-9-5-4-6-10-19)17-22-25-20-11-7-8-12-21(20)29-22/h4-12,18H,13-17H2,1-3H3
InChIKeyDYNDQFCDWSFCMW-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.35
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one

3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 55592805) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
PubChem CID55592805
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)N1CCN(C(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)CC1
InChIInChI=1S/C24H29N3OS/c1-18(2)26-13-15-27(16-14-26)23(28)24(3,19-9-5-4-6-10-19)17-22-25-20-11-7-8-12-21(20)29-22/h4-12,18H,13-17H2,1-3H3
InChIKeyDYNDQFCDWSFCMW-UHFFFAOYSA-N
XLogP4.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-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

(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 32890787
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
3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119540157
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
CID 52812485
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8974223
tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
CID 60560756
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 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one (CID 55592805) is 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one is CC(C)N1CCN(C(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is DYNDQFCDWSFCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-18(2)26-13-15-27(16-14-26)23(28)24(3,19-9-5-4-6-10-19)17-22-25-20-11-7-8-12-21(20)29-22/h4-12,18H,13-17H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 407.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 55592805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).