3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

C33H31F3N4O5S — CID 10122342

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 10122342) has the molecular formula C33H31F3N4O5S and a molecular weight of 652.70 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 10122342
• Molecular Formula: C33H31F3N4O5S
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.20
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: COc1cc(C(F)(F)F)cc2nc(NC(=O)N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)sc12
• InChI: InChI=1S/C33H31F3N4O5S/c1-45-27-18-24(33(34,35)36)17-26-29(27)46-31(38-26)39-32(44)40(25-13-11-22(12-14-25)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)30(43)37-16-15-28(41)42/h5,7-14,17-18H,2-4,6,15-16,19H2,1H3,(H,37,43)(H,41,42)(H,38,39,44)
• InChIKey: GKLDQPRNMCTYFP-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 10122342) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is COc1cc(C(F)(F)F)cc2nc(NC(=O)N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)sc12.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is GKLDQPRNMCTYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O5S/c1-45-27-18-24(33(34,35)36)17-26-29(27)46-31(38-26)39-32(44)40(25-13-11-22(12-14-25)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)30(43)37-16-15-28(41)42/h5,7-14,17-18H,2-4,6,15-16,19H2,1H3,(H,37,43)(H,41,42)(H,38,39,44).

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 652.70 g/mol, XLogP of 7.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10122342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).