4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one

C26H23N3O2S — CID 110088239

IUPAC4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
SMILESCc1nc2ccc(C(=O)N3CCNC(=O)C3Cc3ccccc3-c3ccccc3)cc2s1
InChIInChI=1S/C26H23N3O2S/c1-17-28-22-12-11-20(16-24(22)32-17)26(31)29-14-13-27-25(30)23(29)15-19-9-5-6-10-21(19)18-7-3-2-4-8-18/h2-12,16,23H,13-15H2,1H3,(H,27,30)
InChIKeyHXPZCRXUFVQBPC-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.46
Rot. Bonds4

About 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one

4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one (PubChem CID 110088239) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
PubChem CID110088239
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
SMILESCc1nc2ccc(C(=O)N3CCNC(=O)C3Cc3ccccc3-c3ccccc3)cc2s1
InChIInChI=1S/C26H23N3O2S/c1-17-28-22-12-11-20(16-24(22)32-17)26(31)29-14-13-27-25(30)23(29)15-19-9-5-6-10-21(19)18-7-3-2-4-8-18/h2-12,16,23H,13-15H2,1H3,(H,27,30)
InChIKeyHXPZCRXUFVQBPC-UHFFFAOYSA-N
XLogP4.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-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

(3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
CID 124964453
(3R)-1-methyl-4-(1-methylbenzimidazole-5-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
CID 95811889
(3R)-4-[3-(2-chlorophenyl)benzoyl]-3-(2-hydroxyethyl)piperazin-2-one
CID 125170757
3-benzyl-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one
CID 45229030
3-benzyl-4-(2,6-dimethylpyrimidine-4-carbonyl)piperazin-2-one
CID 45195008
3-ethyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 63602080
(3S)-3-benzyl-4-(4-hydroxybenzoyl)piperazin-2-one
CID 29028046
4-(3H-benzimidazole-5-carbonyl)-3-ethylpiperazin-2-one
CID 63602039
(3S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one
CID 95811923
(3R)-3-(2-hydroxyethyl)-4-[4-(2-propan-2-ylphenyl)benzoyl]piperazin-2-one
CID 126437724
(3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95811829
4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250413

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one (CID 110088239) is 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one is Cc1nc2ccc(C(=O)N3CCNC(=O)C3Cc3ccccc3-c3ccccc3)cc2s1.
What is the InChIKey of 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
The InChIKey is HXPZCRXUFVQBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-17-28-22-12-11-20(16-24(22)32-17)26(31)29-14-13-27-25(30)23(29)15-19-9-5-6-10-21(19)18-7-3-2-4-8-18/h2-12,16,23H,13-15H2,1H3,(H,27,30).
What are the key properties of 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one has a molecular weight of 441.56 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110088239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).