1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea

C19H24N4O3S — CID 86871564

IUPAC1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
SMILESCS(=O)(=O)Cc1cccc(NC(=O)NC2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C19H24N4O3S/c1-27(25,26)14-15-5-4-6-17(13-15)22-19(24)21-16-8-11-23(12-9-16)18-7-2-3-10-20-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,21,22,24)
InChIKeyNBLTWZLDRVHKNJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.42
Rot. Bonds5

About 1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea

1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea (PubChem CID 86871564) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
PubChem CID86871564
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
SMILESCS(=O)(=O)Cc1cccc(NC(=O)NC2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C19H24N4O3S/c1-27(25,26)14-15-5-4-6-17(13-15)22-19(24)21-16-8-11-23(12-9-16)18-7-2-3-10-20-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,21,22,24)
InChIKeyNBLTWZLDRVHKNJ-UHFFFAOYSA-N
XLogP2.42
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989093
1-(3-phenoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 87007480
1-(4-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989106
1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea
CID 124568770
1-(4-ethoxyphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 99713321
1-(4-chlorophenyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621421
1-(2-methylcyclopentyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 56826840
1-[(2R)-butan-2-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 94148159
1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989163
3-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)butanamide
CID 61250819
2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamic acid
CID 69019671
1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 75433407

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea (CID 86871564) is 1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea is CS(=O)(=O)Cc1cccc(NC(=O)NC2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The InChIKey is NBLTWZLDRVHKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-27(25,26)14-15-5-4-6-17(13-15)22-19(24)21-16-8-11-23(12-9-16)18-7-2-3-10-20-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,21,22,24).
What are the key properties of 1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea has a molecular weight of 388.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 86871564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).