N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide

C33H24N6O2S — CID 58724504

About N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide

N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide (PubChem CID 58724504) has the molecular formula C33H24N6O2S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide
• PubChem CID: 58724504
• Molecular Formula: C33H24N6O2S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.17
• IUPAC Name: N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nc2ccccc2s1)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12
• InChI: InChI=1S/C33H24N6O2S/c40-31(23-13-8-15-25-29(23)38-30(35-25)26-18-21-11-4-5-12-22(21)19-34-26)36-27(17-20-9-2-1-3-10-20)32(41)39-33-37-24-14-6-7-16-28(24)42-33/h1-16,18-19,27H,17H2,(H,35,38)(H,36,40)(H,37,39,41)/t27-/m0/s1
• InChIKey: WSMQHUQRLFXORC-MHZLTWQESA-N
• XLogP: 6.37
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide?

The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide (CID 58724504) is N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide?

The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nc2ccccc2s1)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12.

What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide?

The InChIKey is WSMQHUQRLFXORC-MHZLTWQESA-N. The full InChI is InChI=1S/C33H24N6O2S/c40-31(23-13-8-15-25-29(23)38-30(35-25)26-18-21-11-4-5-12-22(21)19-34-26)36-27(17-20-9-2-1-3-10-20)32(41)39-33-37-24-14-6-7-16-28(24)42-33/h1-16,18-19,27H,17H2,(H,35,38)(H,36,40)(H,37,39,41)/t27-/m0/s1.

What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide?

N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 6.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58724504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).