1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C13H13F3N4O2S — CID 47492323

IUPAC1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCc1csc(CCNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n1
InChIInChI=1S/C13H13F3N4O2S/c1-7-6-23-10(19-7)2-3-17-12(22)20-9-4-8(13(14,15)16)5-18-11(9)21/h4-6H,2-3H2,1H3,(H,18,21)(H2,17,20,22)
InChIKeyXYEQRKHUYBLBSX-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.52
Rot. Bonds4

About 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 47492323) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID47492323
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCc1csc(CCNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n1
InChIInChI=1S/C13H13F3N4O2S/c1-7-6-23-10(19-7)2-3-17-12(22)20-9-4-8(13(14,15)16)5-18-11(9)21/h4-6H,2-3H2,1H3,(H,18,21)(H2,17,20,22)
InChIKeyXYEQRKHUYBLBSX-UHFFFAOYSA-N
XLogP2.52
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 47492059
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 47492523
1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 72048004
1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea
CID 47854777
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 72046962
6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
CID 75431416
1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 75433405
1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 97826417
5-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-2-carboxamide
CID 124172202
2-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-5-carboxamide
CID 124172207
N-(4-methyl-1,3-thiazol-2-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 18129903
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 18130060

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 47492323) is 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is Cc1csc(CCNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n1.
What is the InChIKey of 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is XYEQRKHUYBLBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c1-7-6-23-10(19-7)2-3-17-12(22)20-9-4-8(13(14,15)16)5-18-11(9)21/h4-6H,2-3H2,1H3,(H,18,21)(H2,17,20,22).
What are the key properties of 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 346.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 47492323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).