N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide

C20H31N3O4S — CID 91916502

IUPACN-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCC(OC3CCN(S(C)(=O)=O)CC3)CC2)cc1
InChIInChI=1S/C20H31N3O4S/c1-16-3-5-17(6-4-16)15-21-20(24)22-11-7-18(8-12-22)27-19-9-13-23(14-10-19)28(2,25)26/h3-6,18-19H,7-15H2,1-2H3,(H,21,24)
InChIKeyQOXSKJAOKMOPSD-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.11
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide

N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide (PubChem CID 91916502) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide
PubChem CID91916502
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC NameN-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCC(OC3CCN(S(C)(=O)=O)CC3)CC2)cc1
InChIInChI=1S/C20H31N3O4S/c1-16-3-5-17(6-4-16)15-21-20(24)22-11-7-18(8-12-22)27-19-9-13-23(14-10-19)28(2,25)26/h3-6,18-19H,7-15H2,1-2H3,(H,21,24)
InChIKeyQOXSKJAOKMOPSD-UHFFFAOYSA-N
XLogP2.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide (CID 91916502) is N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide is Cc1ccc(CNC(=O)N2CCC(OC3CCN(S(C)(=O)=O)CC3)CC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide?
The InChIKey is QOXSKJAOKMOPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-16-3-5-17(6-4-16)15-21-20(24)22-11-7-18(8-12-22)27-19-9-13-23(14-10-19)28(2,25)26/h3-6,18-19H,7-15H2,1-2H3,(H,21,24).
What are the key properties of N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide?
N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide is sourced from PubChem (CID 91916502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).