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

C18H15F3N4OS — CID 22993717

IUPAC1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccncc2)s1
InChIInChI=1S/C18H15F3N4OS/c1-2-23-16(26)25-17-24-14(15(27-17)12-7-9-22-10-8-12)11-3-5-13(6-4-11)18(19,20)21/h3-10H,2H2,1H3,(H2,23,24,25,26)
InChIKeyWPUWCLQUQCKPJM-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.03
Rot. Bonds4

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

1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea (PubChem CID 22993717) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
PubChem CID22993717
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccncc2)s1
InChIInChI=1S/C18H15F3N4OS/c1-2-23-16(26)25-17-24-14(15(27-17)12-7-9-22-10-8-12)11-3-5-13(6-4-11)18(19,20)21/h3-10H,2H2,1H3,(H2,23,24,25,26)
InChIKeyWPUWCLQUQCKPJM-UHFFFAOYSA-N
XLogP5.03
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea (CID 22993717) is 1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea is CCNC(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccncc2)s1.
What is the InChIKey of 1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
The InChIKey is WPUWCLQUQCKPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-2-23-16(26)25-17-24-14(15(27-17)12-7-9-22-10-8-12)11-3-5-13(6-4-11)18(19,20)21/h3-10H,2H2,1H3,(H2,23,24,25,26).
What are the key properties of 1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea has a molecular weight of 392.41 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 22993717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).