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

C26H23N3O2S — CID 124964453

IUPAC(3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
SMILESCc1nc2ccc(C(=O)N3CCNC(=O)[C@@H]3Cc3ccccc3-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)/t23-/m0/s1
InChIKeyHXPZCRXUFVQBPC-QHCPKHFHSA-N
MW441.56 g/mol
LogP4.46
Rot. Bonds4

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

(3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one (PubChem CID 124964453) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is (3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
PubChem CID124964453
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name(3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
SMILESCc1nc2ccc(C(=O)N3CCNC(=O)[C@@H]3Cc3ccccc3-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)/t23-/m0/s1
InChIKeyHXPZCRXUFVQBPC-QHCPKHFHSA-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one (CID 124964453) is (3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one is Cc1nc2ccc(C(=O)N3CCNC(=O)[C@@H]3Cc3ccccc3-c3ccccc3)cc2s1.
What is the InChIKey of (3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
The InChIKey is HXPZCRXUFVQBPC-QHCPKHFHSA-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)/t23-/m0/s1.
What are the key properties of (3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
(3S)-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 (3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124964453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).