methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C27H24F3N3O2S2 — CID 166023436

IUPACmethyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Sc3ccccc3)cc2)c(CC(C)C)s1
InChIInChI=1S/C27H24F3N3O2S2/c1-16(2)13-22-23(17-9-11-20(12-10-17)36-19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)35-3)14-18(15-31-24)27(28,29)30/h4-12,14-16H,13H2,1-3H3,(H,31,32,33)
InChIKeyMNOVLZZEPGOJLN-UHFFFAOYSA-N
MW543.64 g/mol
LogP8.10
Rot. Bonds8

About methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 166023436) has the molecular formula C27H24F3N3O2S2 and a molecular weight of 543.64 g/mol. Its IUPAC name is methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID166023436
Molecular FormulaC27H24F3N3O2S2
Molecular Weight543.64 g/mol
Exact Mass543.13
IUPAC Namemethyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Sc3ccccc3)cc2)c(CC(C)C)s1
InChIInChI=1S/C27H24F3N3O2S2/c1-16(2)13-22-23(17-9-11-20(12-10-17)36-19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)35-3)14-18(15-31-24)27(28,29)30/h4-12,14-16H,13H2,1-3H3,(H,31,32,33)
InChIKeyMNOVLZZEPGOJLN-UHFFFAOYSA-N
XLogP8.10
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 134138693
2-[[5-(2-Methylpropyl)-4-naphthalen-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849239
5-Benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849475
ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate
CID 177377069
Ethyl 4-[[2-[1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxopropyl]sulfanylacetyl]amino]benzoate
CID 172408065
Ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 59318106
Ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 59986457
Methyl 6'-amino-4'-(4-(trifluoromethyl)thiazol-2-yl)-3,3'-bipyridine-5-carboxylate
CID 67057191
Methyl 2-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate;methyl pyridine-3-carboxylate
CID 67057193
Methyl 6'-(3-propylureido)-4'-(4-(trifluoromethyl)thiazol-2-yl)-3,3'-bipyridine-5-carboxylate
CID 67057201
Methyl 4'-(5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)thiazol-2-yl)-6'-(3-ethylureido)-3,3'-bipyridine-5-carboxylate
CID 67057231
Methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate
CID 67057233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 166023436) is methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Sc3ccccc3)cc2)c(CC(C)C)s1.
What is the InChIKey of methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is MNOVLZZEPGOJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2S2/c1-16(2)13-22-23(17-9-11-20(12-10-17)36-19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)35-3)14-18(15-31-24)27(28,29)30/h4-12,14-16H,13H2,1-3H3,(H,31,32,33).
What are the key properties of methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 8.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 166023436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).