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

C20H19F3N4O2S — CID 46943869

IUPAC1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CC(N)c2csc(NC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C20H19F3N4O2S/c1-29-15-7-5-12(6-8-15)9-16(24)17-11-30-19(26-17)27-18(28)25-14-4-2-3-13(10-14)20(21,22)23/h2-8,10-11,16H,9,24H2,1H3,(H2,25,26,27,28)
InChIKeyJLZWGSJGQXOFSY-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.06
Rot. Bonds6

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

1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46943869) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46943869
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CC(N)c2csc(NC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C20H19F3N4O2S/c1-29-15-7-5-12(6-8-15)9-16(24)17-11-30-19(26-17)27-18(28)25-14-4-2-3-13(10-14)20(21,22)23/h2-8,10-11,16H,9,24H2,1H3,(H2,25,26,27,28)
InChIKeyJLZWGSJGQXOFSY-UHFFFAOYSA-N
XLogP5.06
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46943869) is 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(CC(N)c2csc(NC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JLZWGSJGQXOFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-29-15-7-5-12(6-8-15)9-16(24)17-11-30-19(26-17)27-18(28)25-14-4-2-3-13(10-14)20(21,22)23/h2-8,10-11,16H,9,24H2,1H3,(H2,25,26,27,28).
What are the key properties of 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 436.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46943869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).