4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide

C12H18N2O4S — CID 66237665

IUPAC4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide
SMILESC#CCN(C(=O)C1COCC1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c1-2-4-14(9-3-5-19(16,17)8-9)12(15)10-6-18-7-11(10)13/h1,9-11H,3-8,13H2
InChIKeyDWMXVCREWQULEZ-UHFFFAOYSA-N
MW286.35 g/mol
LogP-1.39
Rot. Bonds3

About 4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide

4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide (PubChem CID 66237665) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide
PubChem CID66237665
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide
SMILESC#CCN(C(=O)C1COCC1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c1-2-4-14(9-3-5-19(16,17)8-9)12(15)10-6-18-7-11(10)13/h1,9-11H,3-8,13H2
InChIKeyDWMXVCREWQULEZ-UHFFFAOYSA-N
XLogP-1.39
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxolane-3-carboxamide
CID 66240464
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978465
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 79388218
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
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
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide
CID 54874470
2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
CID 79814903
2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569635
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide
CID 81089343
N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide
CID 60952665
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide
CID 60953594

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide?
The IUPAC name of 4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide (CID 66237665) is 4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide.
What is the SMILES notation for 4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide?
The canonical SMILES for 4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide is C#CCN(C(=O)C1COCC1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide?
The InChIKey is DWMXVCREWQULEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-4-14(9-3-5-19(16,17)8-9)12(15)10-6-18-7-11(10)13/h1,9-11H,3-8,13H2.
What are the key properties of 4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide?
4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide has a molecular weight of 286.35 g/mol, XLogP of -1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide is sourced from PubChem (CID 66237665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).