4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide

C23H30N4O3S — CID 5147262

IUPAC4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide
SMILESCSCC(=O)NC1(C(=O)NCCNC(=O)Cc2cccc3ccccc23)CCNCC1
InChIInChI=1S/C23H30N4O3S/c1-31-16-21(29)27-23(9-11-24-12-10-23)22(30)26-14-13-25-20(28)15-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,24H,9-16H2,1H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyCBVJARMVQWZLFE-UHFFFAOYSA-N
MW442.59 g/mol
LogP1.22
Rot. Bonds9

About 4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide

4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide (PubChem CID 5147262) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide
PubChem CID5147262
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide
SMILESCSCC(=O)NC1(C(=O)NCCNC(=O)Cc2cccc3ccccc23)CCNCC1
InChIInChI=1S/C23H30N4O3S/c1-31-16-21(29)27-23(9-11-24-12-10-23)22(30)26-14-13-25-20(28)15-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,24H,9-16H2,1H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyCBVJARMVQWZLFE-UHFFFAOYSA-N
XLogP1.22
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.22
H-Bond Donors ≤ 54
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 4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide?
The IUPAC name of 4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide (CID 5147262) is 4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide is CSCC(=O)NC1(C(=O)NCCNC(=O)Cc2cccc3ccccc23)CCNCC1.
What is the InChIKey of 4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide?
The InChIKey is CBVJARMVQWZLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-31-16-21(29)27-23(9-11-24-12-10-23)22(30)26-14-13-25-20(28)15-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,24H,9-16H2,1H3,(H,25,28)(H,26,30)(H,27,29).
What are the key properties of 4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide?
4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 5147262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).