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

C20H32N4O3S — CID 10223183

IUPAC1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCc1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1
InChIInChI=1S/C20H32N4O3S/c1-16-5-4-6-19(15-16)23-11-7-17(8-12-23)21-20(25)22(2)18-9-13-24(14-10-18)28(3,26)27/h4-6,15,17-18H,7-14H2,1-3H3,(H,21,25)
InChIKeyHBVOPZSHIAEOOF-UHFFFAOYSA-N
MW408.57 g/mol
LogP2.03
Rot. Bonds4

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

1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10223183) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10223183
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCc1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1
InChIInChI=1S/C20H32N4O3S/c1-16-5-4-6-19(15-16)23-11-7-17(8-12-23)21-20(25)22(2)18-9-13-24(14-10-18)28(3,26)27/h4-6,15,17-18H,7-14H2,1-3H3,(H,21,25)
InChIKeyHBVOPZSHIAEOOF-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

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Related Compounds

1-(1-Propionylpiperidin-4-yl)-3-m-tolylurea
CID 49782798
3-[4-(3,5-Difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10273848
1-(1-(Butylsulfonyl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56968119
3-[1-(3-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10112368
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea
CID 10139329
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
CID 10161574
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10181110
3-[1-(3-Cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10223847
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
CID 10275303
1-Methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610103
1-Methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea
CID 20610104
3-[1-(2-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610110

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10223183) is 1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea is Cc1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1.
What is the InChIKey of 1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is HBVOPZSHIAEOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-16-5-4-6-19(15-16)23-11-7-17(8-12-23)21-20(25)22(2)18-9-13-24(14-10-18)28(3,26)27/h4-6,15,17-18H,7-14H2,1-3H3,(H,21,25).
What are the key properties of 1-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
1-methyl-3-[1-(3-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-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10223183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).