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

C25H20F4N4OS2 — CID 142149285

IUPACN-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCc1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C25H20F4N4OS2/c1-15-5-6-19(35-22-14-32-24(36-22)33-21-4-2-3-7-30-21)11-20(15)23(34)31-13-17-8-16(12-26)9-18(10-17)25(27,28)29/h2-11,14H,12-13H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyWLTWDWCNKCYWTN-UHFFFAOYSA-N
MW532.59 g/mol
LogP7.16
Rot. Bonds8

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

N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide (PubChem CID 142149285) has the molecular formula C25H20F4N4OS2 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
PubChem CID142149285
Molecular FormulaC25H20F4N4OS2
Molecular Weight532.59 g/mol
Exact Mass532.10
IUPAC NameN-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCc1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C25H20F4N4OS2/c1-15-5-6-19(35-22-14-32-24(36-22)33-21-4-2-3-7-30-21)11-20(15)23(34)31-13-17-8-16(12-26)9-18(10-17)25(27,28)29/h2-11,14H,12-13H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyWLTWDWCNKCYWTN-UHFFFAOYSA-N
XLogP7.16
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tak-715
CID 9952773
1-(4-(5-(2-(6-Bromopyridin-2-ylamino)thiazol-5-ylthio)-2-methylbenzoyl)piperazin-1-yl)ethanone
CID 10165455
2-Amino-1-(4-(5-(2-(6-bromopyridin-2-ylamino)thiazol-5-ylthio)-2-methylbenzoyl)piperazin-1-yl)ethanone
CID 25032700
(S)-2-amino-1-(4-(5-(2-(6-bromopyridin-2-ylamino)thiazol-5-ylthio)-2-methylbenzoyl)piperazin-1-yl)propan-1-one
CID 44446940
(R)-2-amino-1-(4-(5-(2-(6-bromopyridin-2-ylamino)thiazol-5-ylthio)-2-methylbenzoyl)piperazin-1-yl)propan-1-one
CID 44446941
N-(2-cyanoethyl)-2-methyl-5-(2-(pyridin-2-ylamino)thiazol-5-ylthio)benzamide
CID 10157542
N-[4-(2-Propyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-benzamide
CID 10179981
1-(4-(3-(2-(Pyridin-2-ylamino)thiazol-5-ylthio)benzoyl)piperazin-1-yl)ethanone
CID 10181704
1-(4-(2-Methyl-5-(2-(pyridin-2-ylamino)thiazol-5-ylthio)benzoyl)piperazin-1-yl)ethanone
CID 10226065
N-[4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]phenylacetamide
CID 10295235
N-[4-[4-(3-Methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]benzamide
CID 10301843
N-[4-(2-Ethyl-4-o-tolyl-thiazol-5-yl)-pyridin-2-yl]-benzamide
CID 11675697

Frequently Asked Questions

What is the IUPAC name of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
The IUPAC name of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide (CID 142149285) is N-[[3-(fluoromethyl)-5-(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-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
The canonical SMILES for N-[[3-(fluoromethyl)-5-(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(CF)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
The InChIKey is WLTWDWCNKCYWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4OS2/c1-15-5-6-19(35-22-14-32-24(36-22)33-21-4-2-3-7-30-21)11-20(15)23(34)31-13-17-8-16(12-26)9-18(10-17)25(27,28)29/h2-11,14H,12-13H2,1H3,(H,31,34)(H,30,32,33).
What are the key properties of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide has a molecular weight of 532.59 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide is sourced from PubChem (CID 142149285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).