N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide

C21H18ClF6N3OS — CID 43963354

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 43963354) has the molecular formula C21H18ClF6N3OS and a molecular weight of 509.90 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 43963354
• Molecular Formula: C21H18ClF6N3OS
• Molecular Weight: 509.90 g/mol
• Exact Mass: 509.08
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: Cc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
• InChI: InChI=1S/C21H18ClF6N3OS/c1-11-6-15(22)10-16-17(11)29-19(33-16)31(5-4-30(2)3)18(32)12-7-13(20(23,24)25)9-14(8-12)21(26,27)28/h6-10H,4-5H2,1-3H3
• InChIKey: RIKRTYLYFFUIGS-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.90
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 43963354) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide is Cc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is RIKRTYLYFFUIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF6N3OS/c1-11-6-15(22)10-16-17(11)29-19(33-16)31(5-4-30(2)3)18(32)12-7-13(20(23,24)25)9-14(8-12)21(26,27)28/h6-10H,4-5H2,1-3H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 509.90 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 43963354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).