N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide

C21H34N4O3S — CID 3239392

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H34N4O3S/c1-29(27,28)25-12-5-9-20(18-25)21(26)22-10-6-11-23-13-15-24(16-14-23)17-19-7-3-2-4-8-19/h2-4,7-8,20H,5-6,9-18H2,1H3,(H,22,26)
InChIKeyLBYGXTSOHBSCPK-UHFFFAOYSA-N
MW422.60 g/mol
LogP0.98
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 3239392) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID3239392
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H34N4O3S/c1-29(27,28)25-12-5-9-20(18-25)21(26)22-10-6-11-23-13-15-24(16-14-23)17-19-7-3-2-4-8-19/h2-4,7-8,20H,5-6,9-18H2,1H3,(H,22,26)
InChIKeyLBYGXTSOHBSCPK-UHFFFAOYSA-N
XLogP0.98
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 3239392) is N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is LBYGXTSOHBSCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-29(27,28)25-12-5-9-20(18-25)21(26)22-10-6-11-23-13-15-24(16-14-23)17-19-7-3-2-4-8-19/h2-4,7-8,20H,5-6,9-18H2,1H3,(H,22,26).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 422.60 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3239392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).