1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea

C17H13F3N4O2S — CID 127027306

IUPAC1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3nccs3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C17H13F3N4O2S/c1-26-14-3-2-10(9-22-14)11-6-12(17(18,19)20)8-13(7-11)23-15(25)24-16-21-4-5-27-16/h2-9H,1H3,(H2,21,23,24,25)
InChIKeyBSBPOUGKMKGQTO-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.88
Rot. Bonds4

About 1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea

1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 127027306) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID127027306
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3nccs3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C17H13F3N4O2S/c1-26-14-3-2-10(9-22-14)11-6-12(17(18,19)20)8-13(7-11)23-15(25)24-16-21-4-5-27-16/h2-9H,1H3,(H2,21,23,24,25)
InChIKeyBSBPOUGKMKGQTO-UHFFFAOYSA-N
XLogP4.88
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methoxypyridin-2-yl)-5-phenyl-1,3-thiazol-2-amine
CID 5329399
1-[(1r)-1-(3-Methoxyphenyl)ethyl]-3-(4-Pyridin-4-Yl-1,3-Thiazol-2-Yl)urea
CID 56603818
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]thio}-N-1,3-thiazol-2-ylacetamide
CID 1258567
1-(3-Methoxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea
CID 53492330
3-[(3-Methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 67450910
1-[(3-Methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405962
1-[(2-Methoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87406786
4-[4-(6-methoxy-3-pyridinyl)phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 89427080
N-Propyl-5-(3-(2-trifluoromethyl-4-methoxyphenyl)-4-pyridyl)thiazole-2-amine
CID 117918880
N-(5-(3-(2-Trifluoromethyl-4-methoxyphenyl)-4-pyridyl)thiazole-2-yl)-2-methylpropanamide
CID 117918919
2-((3-Cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl)thio)-N-(5-methylthiazol-2-yl)acetamide
CID 1115251
1-[5-Pyridin-3-yl-2-(trifluoromethoxy)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 127027308

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea (CID 127027306) is 1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea is COc1ccc(-c2cc(NC(=O)Nc3nccs3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is BSBPOUGKMKGQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c1-26-14-3-2-10(9-22-14)11-6-12(17(18,19)20)8-13(7-11)23-15(25)24-16-21-4-5-27-16/h2-9H,1H3,(H2,21,23,24,25).
What are the key properties of 1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea?
1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 394.38 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 127027306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).