1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide

C17H29N3O3S — CID 71866083

IUPAC1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide
SMILESCCCC(C)NC(=O)C1CCCN(CC(=O)NC2CCSC2=O)C1
InChIInChI=1S/C17H29N3O3S/c1-3-5-12(2)18-16(22)13-6-4-8-20(10-13)11-15(21)19-14-7-9-24-17(14)23/h12-14H,3-11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyLXDHMKFQXLRSCU-UHFFFAOYSA-N
MW355.50 g/mol
LogP1.15
Rot. Bonds7

About 1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide

1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide (PubChem CID 71866083) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide
PubChem CID71866083
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide
SMILESCCCC(C)NC(=O)C1CCCN(CC(=O)NC2CCSC2=O)C1
InChIInChI=1S/C17H29N3O3S/c1-3-5-12(2)18-16(22)13-6-4-8-20(10-13)11-15(21)19-14-7-9-24-17(14)23/h12-14H,3-11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyLXDHMKFQXLRSCU-UHFFFAOYSA-N
XLogP1.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide (CID 71866083) is 1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide is CCCC(C)NC(=O)C1CCCN(CC(=O)NC2CCSC2=O)C1.
What is the InChIKey of 1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide?
The InChIKey is LXDHMKFQXLRSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-3-5-12(2)18-16(22)13-6-4-8-20(10-13)11-15(21)19-14-7-9-24-17(14)23/h12-14H,3-11H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of 1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide?
1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide has a molecular weight of 355.50 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]-N-pentan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 71866083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).