N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide

C25H18F6N4OS2 — CID 20635385

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide (PubChem CID 20635385) has the molecular formula C25H18F6N4OS2 and a molecular weight of 568.57 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
• PubChem CID: 20635385
• Molecular Formula: C25H18F6N4OS2
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.08
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
• SMILES: Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H18F6N4OS2/c1-14-5-6-18(37-21-13-34-23(38-21)35-20-4-2-3-7-32-20)11-19(14)22(36)33-12-15-8-16(24(26,27)28)10-17(9-15)25(29,30)31/h2-11,13H,12H2,1H3,(H,33,36)(H,32,34,35)
• InChIKey: SFRCNLOFYOXMEP-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide (CID 20635385) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide is Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?

The InChIKey is SFRCNLOFYOXMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N4OS2/c1-14-5-6-18(37-21-13-34-23(38-21)35-20-4-2-3-7-32-20)11-19(14)22(36)33-12-15-8-16(24(26,27)28)10-17(9-15)25(29,30)31/h2-11,13H,12H2,1H3,(H,33,36)(H,32,34,35).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide has a molecular weight of 568.57 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide is sourced from PubChem (CID 20635385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).