4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide

C22H33N3O2S — CID 86938918

IUPAC4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide
SMILESCCSC1CCCCN(C(=O)C2CCN(C(=O)Nc3cccc(C)c3)CC2)C1
InChIInChI=1S/C22H33N3O2S/c1-3-28-20-9-4-5-12-25(16-20)21(26)18-10-13-24(14-11-18)22(27)23-19-8-6-7-17(2)15-19/h6-8,15,18,20H,3-5,9-14,16H2,1-2H3,(H,23,27)
InChIKeyJJNJHHKKFXKFFI-UHFFFAOYSA-N
MW403.59 g/mol
LogP4.37
Rot. Bonds4

About 4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide

4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide (PubChem CID 86938918) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide
PubChem CID86938918
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide
SMILESCCSC1CCCCN(C(=O)C2CCN(C(=O)Nc3cccc(C)c3)CC2)C1
InChIInChI=1S/C22H33N3O2S/c1-3-28-20-9-4-5-12-25(16-20)21(26)18-10-13-24(14-11-18)22(27)23-19-8-6-7-17(2)15-19/h6-8,15,18,20H,3-5,9-14,16H2,1-2H3,(H,23,27)
InChIKeyJJNJHHKKFXKFFI-UHFFFAOYSA-N
XLogP4.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide (CID 86938918) is 4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide is CCSC1CCCCN(C(=O)C2CCN(C(=O)Nc3cccc(C)c3)CC2)C1.
What is the InChIKey of 4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide?
The InChIKey is JJNJHHKKFXKFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-3-28-20-9-4-5-12-25(16-20)21(26)18-10-13-24(14-11-18)22(27)23-19-8-6-7-17(2)15-19/h6-8,15,18,20H,3-5,9-14,16H2,1-2H3,(H,23,27).
What are the key properties of 4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide?
4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide has a molecular weight of 403.59 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 86938918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).