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

C13H13F3N4O2S — CID 47492523

IUPAC1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCc1nc(CCNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cs1
InChIInChI=1S/C13H13F3N4O2S/c1-7-19-9(6-23-7)2-3-17-12(22)20-10-4-8(13(14,15)16)5-18-11(10)21/h4-6H,2-3H2,1H3,(H,18,21)(H2,17,20,22)
InChIKeyBCEUDBVYVHBAOU-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.52
Rot. Bonds4

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

1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 47492523) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID47492523
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCc1nc(CCNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cs1
InChIInChI=1S/C13H13F3N4O2S/c1-7-19-9(6-23-7)2-3-17-12(22)20-10-4-8(13(14,15)16)5-18-11(10)21/h4-6H,2-3H2,1H3,(H,18,21)(H2,17,20,22)
InChIKeyBCEUDBVYVHBAOU-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 47492523) is 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is Cc1nc(CCNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cs1.
What is the InChIKey of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is BCEUDBVYVHBAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c1-7-19-9(6-23-7)2-3-17-12(22)20-10-4-8(13(14,15)16)5-18-11(10)21/h4-6H,2-3H2,1H3,(H,18,21)(H2,17,20,22).
What are the key properties of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-[2-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 47492523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).