1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide

C15H24N2O3S — CID 17224348

IUPAC1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(C(=O)NC2CCSC2=O)CC1
InChIInChI=1S/C15H24N2O3S/c1-15(2,3)14(20)17-7-4-10(5-8-17)12(18)16-11-6-9-21-13(11)19/h10-11H,4-9H2,1-3H3,(H,16,18)
InChIKeyOMVOIJDHBAKXRF-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.42
Rot. Bonds2

About 1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide

1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide (PubChem CID 17224348) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide
PubChem CID17224348
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(C(=O)NC2CCSC2=O)CC1
InChIInChI=1S/C15H24N2O3S/c1-15(2,3)14(20)17-7-4-10(5-8-17)12(18)16-11-6-9-21-13(11)19/h10-11H,4-9H2,1-3H3,(H,16,18)
InChIKeyOMVOIJDHBAKXRF-UHFFFAOYSA-N
XLogP1.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide (CID 17224348) is 1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide is CC(C)(C)C(=O)N1CCC(C(=O)NC2CCSC2=O)CC1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide?
The InChIKey is OMVOIJDHBAKXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-15(2,3)14(20)17-7-4-10(5-8-17)12(18)16-11-6-9-21-13(11)19/h10-11H,4-9H2,1-3H3,(H,16,18).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide?
1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide has a molecular weight of 312.44 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 17224348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).