3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide

C31H25FN4O3S — CID 162351447

About 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide

3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide (PubChem CID 162351447) has the molecular formula C31H25FN4O3S and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
• PubChem CID: 162351447
• Molecular Formula: C31H25FN4O3S
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.16
• IUPAC Name: 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
• SMILES: CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)Nc2ccccc2F)c1)c1ccc2scnc2c1
• InChI: InChI=1S/C31H25FN4O3S/c1-36(23-14-15-28-26(18-23)33-19-40-28)31(39)27(16-20-8-3-2-4-9-20)35-30(38)22-11-7-10-21(17-22)29(37)34-25-13-6-5-12-24(25)32/h2-15,17-19,27H,16H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1
• InChIKey: CFNQBBMVJSBPFG-MHZLTWQESA-N
• XLogP: 5.69
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide (CID 162351447) is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)Nc2ccccc2F)c1)c1ccc2scnc2c1.

What is the InChIKey of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide?

The InChIKey is CFNQBBMVJSBPFG-MHZLTWQESA-N. The full InChI is InChI=1S/C31H25FN4O3S/c1-36(23-14-15-28-26(18-23)33-19-40-28)31(39)27(16-20-8-3-2-4-9-20)35-30(38)22-11-7-10-21(17-22)29(37)34-25-13-6-5-12-24(25)32/h2-15,17-19,27H,16H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1.

What are the key properties of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide?

3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide has a molecular weight of 552.63 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 162351447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).