1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea

C22H27N3O2S — CID 122180579

IUPAC1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea
SMILESCSc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-28-19-12-10-18(11-13-19)23-22(27)24-20(16-17-8-4-2-5-9-17)21(26)25-14-6-3-7-15-25/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3,(H2,23,24,27)/t20-/m0/s1
InChIKeyJFYHULNQNQPNJG-FQEVSTJZSA-N
MW397.54 g/mol
LogP4.15
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea

1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea (PubChem CID 122180579) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea
PubChem CID122180579
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea
SMILESCSc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-28-19-12-10-18(11-13-19)23-22(27)24-20(16-17-8-4-2-5-9-17)21(26)25-14-6-3-7-15-25/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3,(H2,23,24,27)/t20-/m0/s1
InChIKeyJFYHULNQNQPNJG-FQEVSTJZSA-N
XLogP4.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea (CID 122180579) is 1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea is CSc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea?
The InChIKey is JFYHULNQNQPNJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-28-19-12-10-18(11-13-19)23-22(27)24-20(16-17-8-4-2-5-9-17)21(26)25-14-6-3-7-15-25/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3,(H2,23,24,27)/t20-/m0/s1.
What are the key properties of 1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea?
1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea has a molecular weight of 397.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea is sourced from PubChem (CID 122180579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).