3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C23H25F3N6O2S2 — CID 166871191

About 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 166871191) has the molecular formula C23H25F3N6O2S2 and a molecular weight of 538.62 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 166871191
• Molecular Formula: C23H25F3N6O2S2
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.14
• IUPAC Name: 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(S(=O)N3CCN(C)CC3)c2)s1
• InChI: InChI=1S/C23H25F3N6O2S2/c1-14-11-27-21(35-14)17-8-16(9-19(10-17)36(34)32-6-4-31(3)5-7-32)20(33)30-15(2)18-12-28-22(29-13-18)23(24,25)26/h8-13,15H,4-7H2,1-3H3,(H,30,33)/t15-,36?/m1/s1
• InChIKey: VWLHQOJECADNCY-DRVJNONPSA-N
• XLogP: 3.69
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The IUPAC name of 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 166871191) is 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(S(=O)N3CCN(C)CC3)c2)s1.

What is the InChIKey of 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is VWLHQOJECADNCY-DRVJNONPSA-N. The full InChI is InChI=1S/C23H25F3N6O2S2/c1-14-11-27-21(35-14)17-8-16(9-19(10-17)36(34)32-6-4-31(3)5-7-32)20(33)30-15(2)18-12-28-22(29-13-18)23(24,25)26/h8-13,15H,4-7H2,1-3H3,(H,30,33)/t15-,36?/m1/s1.

What are the key properties of 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 538.62 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)sulfinyl-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 166871191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).