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

C12H11F3N4O2S — CID 47492059

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCc1nc(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cs1
InChIInChI=1S/C12H11F3N4O2S/c1-6-18-8(5-22-6)4-17-11(21)19-9-2-7(12(13,14)15)3-16-10(9)20/h2-3,5H,4H2,1H3,(H,16,20)(H2,17,19,21)
InChIKeyYGSJBUXELNMJRX-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.48
Rot. Bonds3

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

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 47492059) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID47492059
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCc1nc(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cs1
InChIInChI=1S/C12H11F3N4O2S/c1-6-18-8(5-22-6)4-17-11(21)19-9-2-7(12(13,14)15)3-16-10(9)20/h2-3,5H,4H2,1H3,(H,16,20)(H2,17,19,21)
InChIKeyYGSJBUXELNMJRX-UHFFFAOYSA-N
XLogP2.48
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-6-oxopyridine-3-carboxamide
CID 47073248
1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 47492323
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-[[4-[(Dimethylamino)methyl]-1,3-thiazol-2-yl]methyl]-3-(1-methyl-2-oxo-4-pyridinyl)urea
CID 138025460
2-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-5-carboxamide
CID 124172207
N-(1-ethyl-6-oxo-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 146323312
N-(4-methyl-1,3-thiazol-2-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 18129903

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 47492059) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is Cc1nc(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cs1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is YGSJBUXELNMJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c1-6-18-8(5-22-6)4-17-11(21)19-9-2-7(12(13,14)15)3-16-10(9)20/h2-3,5H,4H2,1H3,(H,16,20)(H2,17,19,21).
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 332.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 47492059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).