1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea

C17H21FN4O2S — CID 55928902

IUPAC1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea
SMILESCOc1ccc(CN2CCC(NC(=O)Nc3nccs3)CC2)cc1F
InChIInChI=1S/C17H21FN4O2S/c1-24-15-3-2-12(10-14(15)18)11-22-7-4-13(5-8-22)20-16(23)21-17-19-6-9-25-17/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3,(H2,19,20,21,23)
InChIKeyJGZDBSIEGCYRPU-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.08
Rot. Bonds5

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

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 55928902) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea
PubChem CID55928902
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea
SMILESCOc1ccc(CN2CCC(NC(=O)Nc3nccs3)CC2)cc1F
InChIInChI=1S/C17H21FN4O2S/c1-24-15-3-2-12(10-14(15)18)11-22-7-4-13(5-8-22)20-16(23)21-17-19-6-9-25-17/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3,(H2,19,20,21,23)
InChIKeyJGZDBSIEGCYRPU-UHFFFAOYSA-N
XLogP3.08
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea (CID 55928902) is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea is COc1ccc(CN2CCC(NC(=O)Nc3nccs3)CC2)cc1F.
What is the InChIKey of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is JGZDBSIEGCYRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-24-15-3-2-12(10-14(15)18)11-22-7-4-13(5-8-22)20-16(23)21-17-19-6-9-25-17/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea?
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 364.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 55928902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).