N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide

C21H19F3N4OS — CID 71778781

About N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide

N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide (PubChem CID 71778781) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide
• PubChem CID: 71778781
• Molecular Formula: C21H19F3N4OS
• Molecular Weight: 432.47 g/mol
• Exact Mass: 432.12
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide
• SMILES: CN(C)CCN(C(=O)c1c[nH]c2ccccc12)c1nc2c(C(F)(F)F)cccc2s1
• InChI: InChI=1S/C21H19F3N4OS/c1-27(2)10-11-28(19(29)14-12-25-16-8-4-3-6-13(14)16)20-26-18-15(21(22,23)24)7-5-9-17(18)30-20/h3-9,12,25H,10-11H2,1-2H3
• InChIKey: AURMRSFOBSJSHF-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide (CID 71778781) is N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide is CN(C)CCN(C(=O)c1c[nH]c2ccccc12)c1nc2c(C(F)(F)F)cccc2s1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide?

The InChIKey is AURMRSFOBSJSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-27(2)10-11-28(19(29)14-12-25-16-8-4-3-6-13(14)16)20-26-18-15(21(22,23)24)7-5-9-17(18)30-20/h3-9,12,25H,10-11H2,1-2H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide?

N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide is sourced from PubChem (CID 71778781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).