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

C20H21FN4O2S — CID 46944166

IUPAC1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(C(N)Cc3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-27-16-8-4-14(5-9-16)11-23-19(26)25-20-24-18(12-28-20)17(22)10-13-2-6-15(21)7-3-13/h2-9,12,17H,10-11,22H2,1H3,(H2,23,24,25,26)
InChIKeyOOTVUEYWEAFQEL-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.86
Rot. Bonds7

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

1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 46944166) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID46944166
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(C(N)Cc3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-27-16-8-4-14(5-9-16)11-23-19(26)25-20-24-18(12-28-20)17(22)10-13-2-6-15(21)7-3-13/h2-9,12,17H,10-11,22H2,1H3,(H2,23,24,25,26)
InChIKeyOOTVUEYWEAFQEL-UHFFFAOYSA-N
XLogP3.86
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.86
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-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea (CID 46944166) is 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2nc(C(N)Cc3ccc(F)cc3)cs2)cc1.
What is the InChIKey of 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is OOTVUEYWEAFQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-27-16-8-4-14(5-9-16)11-23-19(26)25-20-24-18(12-28-20)17(22)10-13-2-6-15(21)7-3-13/h2-9,12,17H,10-11,22H2,1H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
1-[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 400.48 g/mol, XLogP of 3.86, 7 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-methoxyphenyl)methyl]urea is sourced from PubChem (CID 46944166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).