N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide

C13H20N2O3S — CID 54874470

IUPACN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide
SMILESC#CCN(C(=O)C1CCCNC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O3S/c1-2-7-15(12-5-8-19(17,18)10-12)13(16)11-4-3-6-14-9-11/h1,11-12,14H,3-10H2
InChIKeyILAHFEHEUSYCNE-UHFFFAOYSA-N
MW284.38 g/mol
LogP-0.37
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide (PubChem CID 54874470) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide
PubChem CID54874470
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide
SMILESC#CCN(C(=O)C1CCCNC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O3S/c1-2-7-15(12-5-8-19(17,18)10-12)13(16)11-4-3-6-14-9-11/h1,11-12,14H,3-10H2
InChIKeyILAHFEHEUSYCNE-UHFFFAOYSA-N
XLogP-0.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-propylpiperidine-3-carboxamide
CID 119268053
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 79388218
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978465
N-(1,1-dioxothiolan-3-yl)-3-ethyl-N-prop-2-ynylpiperidine-3-carboxamide
CID 63131860
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 63005577
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
CID 60948987
N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
CID 54876509
2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
CID 79814903
4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide
CID 66237665
2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569635
(3S)-N-cyclopentyl-N-ethylpiperidine-3-carboxamide
CID 81123267

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide (CID 54874470) is N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide is C#CCN(C(=O)C1CCCNC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide?
The InChIKey is ILAHFEHEUSYCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-7-15(12-5-8-19(17,18)10-12)13(16)11-4-3-6-14-9-11/h1,11-12,14H,3-10H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide has a molecular weight of 284.38 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide is sourced from PubChem (CID 54874470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).