ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate

C17H22F3N5O3S — CID 135033847

IUPACethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(C)CCN(C)C(=O)Cn2nc(C(F)(F)F)cc2C)n1
InChIInChI=1S/C17H22F3N5O3S/c1-5-28-15(27)12-10-29-16(21-12)24(4)7-6-23(3)14(26)9-25-11(2)8-13(22-25)17(18,19)20/h8,10H,5-7,9H2,1-4H3
InChIKeyUONGGCUCYJXYSE-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.44
Rot. Bonds8

About ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 135033847) has the molecular formula C17H22F3N5O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID135033847
Molecular FormulaC17H22F3N5O3S
Molecular Weight433.46 g/mol
Exact Mass433.14
IUPAC Nameethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(C)CCN(C)C(=O)Cn2nc(C(F)(F)F)cc2C)n1
InChIInChI=1S/C17H22F3N5O3S/c1-5-28-15(27)12-10-29-16(21-12)24(4)7-6-23(3)14(26)9-25-11(2)8-13(22-25)17(18,19)20/h8,10H,5-7,9H2,1-4H3
InChIKeyUONGGCUCYJXYSE-UHFFFAOYSA-N
XLogP2.44
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 1472850
4-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)-1,4-oxazepan-6-ol
CID 70760304
2-[Methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 67254023
ethyl 2-(1,5-dimethyl-1H-pyrazole-3-carboxamido)thiazole-4-carboxylate
CID 16952133
ethyl 2-(1,3-dimethyl-1H-pyrazole-5-carboxamido)thiazole-4-carboxylate
CID 16952741
ethyl 2-(1-ethyl-3-methyl-1H-pyrazole-5-carboxamido)thiazole-4-carboxylate
CID 42111324
ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 1498292
4-methyl-1-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)-1,2,3,6-tetrahydropyridine
CID 119063578
ethyl 4-methyl-2-[{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}(propyl)amino]-1,3-thiazole-5-carboxylate
CID 17026403
ethyl 2-(butyl{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 17026442
ethyl 4-methyl-2-[(2-methylpropyl){[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino]-1,3-thiazole-5-carboxylate
CID 17026549
[2-[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 1487646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate (CID 135033847) is ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N(C)CCN(C)C(=O)Cn2nc(C(F)(F)F)cc2C)n1.
What is the InChIKey of ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is UONGGCUCYJXYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O3S/c1-5-28-15(27)12-10-29-16(21-12)24(4)7-6-23(3)14(26)9-25-11(2)8-13(22-25)17(18,19)20/h8,10H,5-7,9H2,1-4H3.
What are the key properties of ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135033847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).