1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea

C20H32N4O3S — CID 20610103

IUPAC1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCc1ccccc1N1CCC(NC(=O)N(C)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C20H32N4O3S/c1-16-6-4-5-7-19(16)23-12-8-17(9-13-23)21-20(25)22(2)18-10-14-24(15-11-18)28(3,26)27/h4-7,17-18H,8-15H2,1-3H3,(H,21,25)
InChIKeyZMJVRHCNVHFVCN-UHFFFAOYSA-N
MW408.57 g/mol
LogP2.03
Rot. Bonds4

About 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea

1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 20610103) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID20610103
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCc1ccccc1N1CCC(NC(=O)N(C)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C20H32N4O3S/c1-16-6-4-5-7-19(16)23-12-8-17(9-13-23)21-20(25)22(2)18-10-14-24(15-11-18)28(3,26)27/h4-7,17-18H,8-15H2,1-3H3,(H,21,25)
InChIKeyZMJVRHCNVHFVCN-UHFFFAOYSA-N
XLogP2.03
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 20610103) is 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea is Cc1ccccc1N1CCC(NC(=O)N(C)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is ZMJVRHCNVHFVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-16-6-4-5-7-19(16)23-12-8-17(9-13-23)21-20(25)22(2)18-10-14-24(15-11-18)28(3,26)27/h4-7,17-18H,8-15H2,1-3H3,(H,21,25).
What are the key properties of 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 408.57 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 20610103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).