1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

C17H13F3N4O2S — CID 24896120

IUPAC1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N4O2S/c1-26-14-5-4-11(7-12(14)17(18,19)20)24(15(21)25)16-23-13(9-27-16)10-3-2-6-22-8-10/h2-9H,1H3,(H2,21,25)
InChIKeyYZZMVGKBKZIRPR-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.45
Rot. Bonds4

About 1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 24896120) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID24896120
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N4O2S/c1-26-14-5-4-11(7-12(14)17(18,19)20)24(15(21)25)16-23-13(9-27-16)10-3-2-6-22-8-10/h2-9H,1H3,(H2,21,25)
InChIKeyYZZMVGKBKZIRPR-UHFFFAOYSA-N
XLogP4.45
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 24896120) is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is COc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is YZZMVGKBKZIRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c1-26-14-5-4-11(7-12(14)17(18,19)20)24(15(21)25)16-23-13(9-27-16)10-3-2-6-22-8-10/h2-9H,1H3,(H2,21,25).
What are the key properties of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 394.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 24896120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).