1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea

C20H26FN3O2S — CID 91483682

IUPAC1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea
SMILESCOc1ccc(CCN(C(=O)Nc2nccs2)C2CCC(C)CC2)cc1F
InChIInChI=1S/C20H26FN3O2S/c1-14-3-6-16(7-4-14)24(20(25)23-19-22-10-12-27-19)11-9-15-5-8-18(26-2)17(21)13-15/h5,8,10,12-14,16H,3-4,6-7,9,11H2,1-2H3,(H,22,23,25)
InChIKeyZDGVNEOAHJUUBP-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.95
Rot. Bonds6

About 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea

1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea (PubChem CID 91483682) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea
PubChem CID91483682
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea
SMILESCOc1ccc(CCN(C(=O)Nc2nccs2)C2CCC(C)CC2)cc1F
InChIInChI=1S/C20H26FN3O2S/c1-14-3-6-16(7-4-14)24(20(25)23-19-22-10-12-27-19)11-9-15-5-8-18(26-2)17(21)13-15/h5,8,10,12-14,16H,3-4,6-7,9,11H2,1-2H3,(H,22,23,25)
InChIKeyZDGVNEOAHJUUBP-UHFFFAOYSA-N
XLogP4.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea (CID 91483682) is 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea is COc1ccc(CCN(C(=O)Nc2nccs2)C2CCC(C)CC2)cc1F.
What is the InChIKey of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
The InChIKey is ZDGVNEOAHJUUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c1-14-3-6-16(7-4-14)24(20(25)23-19-22-10-12-27-19)11-9-15-5-8-18(26-2)17(21)13-15/h5,8,10,12-14,16H,3-4,6-7,9,11H2,1-2H3,(H,22,23,25).
What are the key properties of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea has a molecular weight of 391.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 91483682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).