1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide

C32H27N5O3S — CID 175928083

About 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide

1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 175928083) has the molecular formula C32H27N5O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 175928083
• Molecular Formula: C32H27N5O3S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.18
• IUPAC Name: 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CN(C(=O)C(Cc1ccccc1)C1(C(N)=O)C=CC=C(C(=O)Nc2ccc(C#N)cc2)C1)c1ccc2scnc2c1
• InChI: InChI=1S/C32H27N5O3S/c1-37(25-13-14-28-27(17-25)35-20-41-28)30(39)26(16-21-6-3-2-4-7-21)32(31(34)40)15-5-8-23(18-32)29(38)36-24-11-9-22(19-33)10-12-24/h2-15,17,20,26H,16,18H2,1H3,(H2,34,40)(H,36,38)
• InChIKey: KBVGUVAFCIZCJH-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 129.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide (CID 175928083) is 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide is CN(C(=O)C(Cc1ccccc1)C1(C(N)=O)C=CC=C(C(=O)Nc2ccc(C#N)cc2)C1)c1ccc2scnc2c1.

What is the InChIKey of 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is KBVGUVAFCIZCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3S/c1-37(25-13-14-28-27(17-25)35-20-41-28)30(39)26(16-21-6-3-2-4-7-21)32(31(34)40)15-5-8-23(18-32)29(38)36-24-11-9-22(19-33)10-12-24/h2-15,17,20,26H,16,18H2,1H3,(H2,34,40)(H,36,38).

What are the key properties of 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide?

1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 561.67 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 175928083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).