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

C19H16F4N4O2S — CID 155548985

IUPAC1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESNC(Cc1ccc(F)cc1)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H16F4N4O2S/c20-12-3-1-11(2-4-12)9-15(24)16-10-30-18(26-16)27-17(28)25-13-5-7-14(8-6-13)29-19(21,22)23/h1-8,10,15H,9,24H2,(H2,25,26,27,28)
InChIKeyYOSBMWIQKQSYAV-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.07
Rot. Bonds6

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

1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 155548985) has the molecular formula C19H16F4N4O2S and a molecular weight of 440.42 g/mol. Its IUPAC name is 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID155548985
Molecular FormulaC19H16F4N4O2S
Molecular Weight440.42 g/mol
Exact Mass440.09
IUPAC Name1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESNC(Cc1ccc(F)cc1)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H16F4N4O2S/c20-12-3-1-11(2-4-12)9-15(24)16-10-30-18(26-16)27-17(28)25-13-5-7-14(8-6-13)29-19(21,22)23/h1-8,10,15H,9,24H2,(H2,25,26,27,28)
InChIKeyYOSBMWIQKQSYAV-UHFFFAOYSA-N
XLogP5.07
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.07
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-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 155548985) is 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is NC(Cc1ccc(F)cc1)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YOSBMWIQKQSYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2S/c20-12-3-1-11(2-4-12)9-15(24)16-10-30-18(26-16)27-17(28)25-13-5-7-14(8-6-13)29-19(21,22)23/h1-8,10,15H,9,24H2,(H2,25,26,27,28).
What are the key properties of 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 440.42 g/mol, XLogP of 5.07, 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-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 155548985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).