1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea

C20H26FN3OS — CID 48964473

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCCc1cccc(F)c1)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H26FN3OS/c21-18-4-1-3-16(13-18)6-9-22-20(25)23-14-17-7-10-24(11-8-17)15-19-5-2-12-26-19/h1-5,12-13,17H,6-11,14-15H2,(H2,22,23,25)
InChIKeyNQXZFHYUYXXJEN-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.64
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea

1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea (PubChem CID 48964473) has the molecular formula C20H26FN3OS and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
PubChem CID48964473
Molecular FormulaC20H26FN3OS
Molecular Weight375.51 g/mol
Exact Mass375.18
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCCc1cccc(F)c1)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H26FN3OS/c21-18-4-1-3-16(13-18)6-9-22-20(25)23-14-17-7-10-24(11-8-17)15-19-5-2-12-26-19/h1-5,12-13,17H,6-11,14-15H2,(H2,22,23,25)
InChIKeyNQXZFHYUYXXJEN-UHFFFAOYSA-N
XLogP3.64
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea (CID 48964473) is 1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea is O=C(NCCc1cccc(F)c1)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
The InChIKey is NQXZFHYUYXXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3OS/c21-18-4-1-3-16(13-18)6-9-22-20(25)23-14-17-7-10-24(11-8-17)15-19-5-2-12-26-19/h1-5,12-13,17H,6-11,14-15H2,(H2,22,23,25).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea has a molecular weight of 375.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 48964473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).