1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea

C20H26N4O3S — CID 90521683

IUPAC1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)c1
InChIInChI=1S/C20H26N4O3S/c1-15-10-16(2)12-18(11-15)23-20(25)22-13-17-5-8-24(9-6-17)28(26,27)19-4-3-7-21-14-19/h3-4,7,10-12,14,17H,5-6,8-9,13H2,1-2H3,(H2,22,23,25)
InChIKeyACGUOLSVQPRKIU-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.92
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea

1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea (PubChem CID 90521683) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
PubChem CID90521683
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)c1
InChIInChI=1S/C20H26N4O3S/c1-15-10-16(2)12-18(11-15)23-20(25)22-13-17-5-8-24(9-6-17)28(26,27)19-4-3-7-21-14-19/h3-4,7,10-12,14,17H,5-6,8-9,13H2,1-2H3,(H2,22,23,25)
InChIKeyACGUOLSVQPRKIU-UHFFFAOYSA-N
XLogP2.92
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521064
1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521691
N'-(4-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521056
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 90521524
N'-(2-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521058
N-propyl-N'-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521045
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049
N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521047
N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521084
2,5-dichloro-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]benzamide
CID 90521613
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 90521562
1-pyridin-3-ylsulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 20851608

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea (CID 90521683) is 1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea is Cc1cc(C)cc(NC(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea?
The InChIKey is ACGUOLSVQPRKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-15-10-16(2)12-18(11-15)23-20(25)22-13-17-5-8-24(9-6-17)28(26,27)19-4-3-7-21-14-19/h3-4,7,10-12,14,17H,5-6,8-9,13H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea?
1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea has a molecular weight of 402.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 90521683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).