N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide

C28H21F3N6O2S — CID 178011845

About N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide

N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide (PubChem CID 178011845) has the molecular formula C28H21F3N6O2S and a molecular weight of 562.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide
• PubChem CID: 178011845
• Molecular Formula: C28H21F3N6O2S
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.14
• IUPAC Name: N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide
• SMILES: CCn1c(-c2ccc(-n3cnn(C)c3=O)cc2)cc2cc(C(F)(F)F)cc(C(=O)Nc3cccc4scnc34)c21
• InChI: InChI=1S/C28H21F3N6O2S/c1-3-36-22(16-7-9-19(10-8-16)37-14-33-35(2)27(37)39)12-17-11-18(28(29,30)31)13-20(25(17)36)26(38)34-21-5-4-6-23-24(21)32-15-40-23/h4-15H,3H2,1-2H3,(H,34,38)
• InChIKey: WLRBFPQZWTXSFF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 86.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide (CID 178011845) is N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide is CCn1c(-c2ccc(-n3cnn(C)c3=O)cc2)cc2cc(C(F)(F)F)cc(C(=O)Nc3cccc4scnc34)c21.

What is the InChIKey of N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide?

The InChIKey is WLRBFPQZWTXSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O2S/c1-3-36-22(16-7-9-19(10-8-16)37-14-33-35(2)27(37)39)12-17-11-18(28(29,30)31)13-20(25(17)36)26(38)34-21-5-4-6-23-24(21)32-15-40-23/h4-15H,3H2,1-2H3,(H,34,38).

What are the key properties of N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide?

N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide has a molecular weight of 562.58 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-4-yl)-1-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-5-(trifluoromethyl)indole-7-carboxamide is sourced from PubChem (CID 178011845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).