3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea

C23H23FN4O2S — CID 20829916

IUPAC3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(-c2cccc(F)c2)s1)C1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C23H23FN4O2S/c1-27(19-9-12-28(13-10-19)22(29)17-5-3-11-25-15-17)23(30)26-21-8-7-20(31-21)16-4-2-6-18(24)14-16/h2-8,11,14-15,19H,9-10,12-13H2,1H3,(H,26,30)
InChIKeyGLWUDTIDAWOMRL-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.72
Rot. Bonds4

About 3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea

3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea (PubChem CID 20829916) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea
PubChem CID20829916
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(-c2cccc(F)c2)s1)C1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C23H23FN4O2S/c1-27(19-9-12-28(13-10-19)22(29)17-5-3-11-25-15-17)23(30)26-21-8-7-20(31-21)16-4-2-6-18(24)14-16/h2-8,11,14-15,19H,9-10,12-13H2,1H3,(H,26,30)
InChIKeyGLWUDTIDAWOMRL-UHFFFAOYSA-N
XLogP4.72
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea?
The IUPAC name of 3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea (CID 20829916) is 3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea.
What is the SMILES notation for 3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea?
The canonical SMILES for 3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea is CN(C(=O)Nc1ccc(-c2cccc(F)c2)s1)C1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea?
The InChIKey is GLWUDTIDAWOMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-27(19-9-12-28(13-10-19)22(29)17-5-3-11-25-15-17)23(30)26-21-8-7-20(31-21)16-4-2-6-18(24)14-16/h2-8,11,14-15,19H,9-10,12-13H2,1H3,(H,26,30).
What are the key properties of 3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea?
3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea has a molecular weight of 438.53 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea is sourced from PubChem (CID 20829916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).