1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea

C12H23N3O4S — CID 47247545

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NCC2CCOC2)CC1
InChIInChI=1S/C12H23N3O4S/c1-20(17,18)15-5-2-11(3-6-15)14-12(16)13-8-10-4-7-19-9-10/h10-11H,2-9H2,1H3,(H2,13,14,16)
InChIKeySCXQGWWNGRNGRH-UHFFFAOYSA-N
MW305.40 g/mol
LogP-0.25
Rot. Bonds4

About 1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea

1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea (PubChem CID 47247545) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea
PubChem CID47247545
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NCC2CCOC2)CC1
InChIInChI=1S/C12H23N3O4S/c1-20(17,18)15-5-2-11(3-6-15)14-12(16)13-8-10-4-7-19-9-10/h10-11H,2-9H2,1H3,(H2,13,14,16)
InChIKeySCXQGWWNGRNGRH-UHFFFAOYSA-N
XLogP-0.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea (CID 47247545) is 1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea is CS(=O)(=O)N1CCC(NC(=O)NCC2CCOC2)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea?
The InChIKey is SCXQGWWNGRNGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-20(17,18)15-5-2-11(3-6-15)14-12(16)13-8-10-4-7-19-9-10/h10-11H,2-9H2,1H3,(H2,13,14,16).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea?
1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea has a molecular weight of 305.40 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-4-yl)-3-(oxolan-3-ylmethyl)urea is sourced from PubChem (CID 47247545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).