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

C15H18F3N5O3S — CID 67254023

IUPAC2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N(C)CCN(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C15H18F3N5O3S/c1-9-6-11(15(16,17)18)20-23(9)7-12(24)21(2)4-5-22(3)14-19-10(8-27-14)13(25)26/h6,8H,4-5,7H2,1-3H3,(H,25,26)
InChIKeyZAYYGXHCDMEKQC-UHFFFAOYSA-N
MW405.40 g/mol
LogP1.96
Rot. Bonds7

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

2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 67254023) has the molecular formula C15H18F3N5O3S and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID67254023
Molecular FormulaC15H18F3N5O3S
Molecular Weight405.40 g/mol
Exact Mass405.11
IUPAC Name2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N(C)CCN(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C15H18F3N5O3S/c1-9-6-11(15(16,17)18)20-23(9)7-12(24)21(2)4-5-22(3)14-19-10(8-27-14)13(25)26/h6,8H,4-5,7H2,1-3H3,(H,25,26)
InChIKeyZAYYGXHCDMEKQC-UHFFFAOYSA-N
XLogP1.96
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 737576
2-(3,5-Dimethyl-pyrazol-1-yl)-thiazole-4-carboxylic acid
CID 1498250
2-[1-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl]-4-piperidinyl]-4-thiazolecarboxylic acid
CID 66601457
Ethyl 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylate
CID 135033847
2-[3-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 1498289
(3S*,4S*)-1-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)piperidine-3,4-diol
CID 56897645
4-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)thiomorpholine
CID 118773027
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
[2-[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 1487646
2-(1-{[3,5-Bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,3-thiazole-4-carboxylic acid
CID 44469184
Cyclohexyl 2-(4-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 52920340
2-[1-[2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 66911474

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid (CID 67254023) is 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid is Cc1cc(C(F)(F)F)nn1CC(=O)N(C)CCN(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZAYYGXHCDMEKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O3S/c1-9-6-11(15(16,17)18)20-23(9)7-12(24)21(2)4-5-22(3)14-19-10(8-27-14)13(25)26/h6,8H,4-5,7H2,1-3H3,(H,25,26).
What are the key properties of 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 405.40 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67254023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).