N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide

C20H25N3O4S — CID 126473960

IUPACN-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(C(NC(=O)C2CCN(S(C)(=O)=O)CC2)c2ccccn2)cc1
InChIInChI=1S/C20H25N3O4S/c1-27-17-8-6-15(7-9-17)19(18-5-3-4-12-21-18)22-20(24)16-10-13-23(14-11-16)28(2,25)26/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeyROUZOTZPPCRKFS-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.97
Rot. Bonds6

About N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 126473960) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID126473960
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(C(NC(=O)C2CCN(S(C)(=O)=O)CC2)c2ccccn2)cc1
InChIInChI=1S/C20H25N3O4S/c1-27-17-8-6-15(7-9-17)19(18-5-3-4-12-21-18)22-20(24)16-10-13-23(14-11-16)28(2,25)26/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeyROUZOTZPPCRKFS-UHFFFAOYSA-N
XLogP1.97
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 126473960) is N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide is COc1ccc(C(NC(=O)C2CCN(S(C)(=O)=O)CC2)c2ccccn2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is ROUZOTZPPCRKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-27-17-8-6-15(7-9-17)19(18-5-3-4-12-21-18)22-20(24)16-10-13-23(14-11-16)28(2,25)26/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,22,24).
What are the key properties of N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 126473960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).