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

C33H31F3N4O4S — CID 20637044

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

3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20637044) has the molecular formula C33H31F3N4O4S and a molecular weight of 636.70 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-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-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20637044
• Molecular Formula: C33H31F3N4O4S
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.20
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)cc2nc(NC(=O)N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)sc12
• InChI: InChI=1S/C33H31F3N4O4S/c1-20-17-25(33(34,35)36)18-27-29(20)45-31(38-27)39-32(44)40(26-13-11-23(12-14-26)22-5-3-2-4-6-22)19-21-7-9-24(10-8-21)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: XWOFVLUUJZXFOA-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-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-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 20637044) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-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-methyl-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-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is Cc1cc(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-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is XWOFVLUUJZXFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O4S/c1-20-17-25(33(34,35)36)18-27-29(20)45-31(38-27)39-32(44)40(26-13-11-23(12-14-26)22-5-3-2-4-6-22)19-21-7-9-24(10-8-21)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-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 636.70 g/mol, XLogP of 8.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20637044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).