1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea

C13H25N3O4S — CID 91812794

IUPAC1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea
SMILESCS(=O)(=O)N1CCC(CNC(=O)NCC2CCCO2)CC1
InChIInChI=1S/C13H25N3O4S/c1-21(18,19)16-6-4-11(5-7-16)9-14-13(17)15-10-12-3-2-8-20-12/h11-12H,2-10H2,1H3,(H2,14,15,17)
InChIKeyWGXYEMZXUBAZOO-UHFFFAOYSA-N
MW319.43 g/mol
LogP0.14
Rot. Bonds5

About 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea

1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 91812794) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID91812794
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea
SMILESCS(=O)(=O)N1CCC(CNC(=O)NCC2CCCO2)CC1
InChIInChI=1S/C13H25N3O4S/c1-21(18,19)16-6-4-11(5-7-16)9-14-13(17)15-10-12-3-2-8-20-12/h11-12H,2-10H2,1H3,(H2,14,15,17)
InChIKeyWGXYEMZXUBAZOO-UHFFFAOYSA-N
XLogP0.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120963
(2R)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 124748947
1-(oxolan-2-ylmethyl)-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]urea
CID 91812788
1-[(1R,2R)-2-methylcyclopentyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 95312621
N-[[(2S)-oxolan-2-yl]methyl]-1-sulfamoylpiperidine-4-carboxamide
CID 95158485
1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea
CID 45106429
N-(1-methylsulfonylpiperidin-4-yl)-3-[(2S)-oxolan-2-yl]propanamide
CID 94097831
1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 91812798
N-(oxolan-2-ylmethyl)-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 4131826
1-[4-(methanesulfonamido)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 108875185
N'-(oxolan-2-ylmethyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 71786370
1-methylsulfonyl-N-[2-(oxolan-2-yl)ethyl]piperidin-4-amine
CID 65163671

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea (CID 91812794) is 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea is CS(=O)(=O)N1CCC(CNC(=O)NCC2CCCO2)CC1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is WGXYEMZXUBAZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-21(18,19)16-6-4-11(5-7-16)9-14-13(17)15-10-12-3-2-8-20-12/h11-12H,2-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea?
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 319.43 g/mol, XLogP of 0.14, 5 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)methyl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 91812794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).