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

C25H21F3N4OS2 — CID 23395587

IUPAC2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4OS2/c1-16-8-9-19(34-22-15-31-24(35-22)32-21-7-2-3-11-29-21)14-20(16)23(33)30-12-10-17-5-4-6-18(13-17)25(26,27)28/h2-9,11,13-15H,10,12H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyBBXMRWVCGPUHGJ-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.73
Rot. Bonds8

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

2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 23395587) has the molecular formula C25H21F3N4OS2 and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID23395587
Molecular FormulaC25H21F3N4OS2
Molecular Weight514.60 g/mol
Exact Mass514.11
IUPAC Name2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4OS2/c1-16-8-9-19(34-22-15-31-24(35-22)32-21-7-2-3-11-29-21)14-20(16)23(33)30-12-10-17-5-4-6-18(13-17)25(26,27)28/h2-9,11,13-15H,10,12H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyBBXMRWVCGPUHGJ-UHFFFAOYSA-N
XLogP6.73
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 23395587) is 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is BBXMRWVCGPUHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4OS2/c1-16-8-9-19(34-22-15-31-24(35-22)32-21-7-2-3-11-29-21)14-20(16)23(33)30-12-10-17-5-4-6-18(13-17)25(26,27)28/h2-9,11,13-15H,10,12H2,1H3,(H,30,33)(H,29,31,32).
What are the key properties of 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 514.60 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 23395587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).