(3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide

C12H16N2O3S — CID 39996283

IUPAC(3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccccn1
InChIInChI=1S/C12H16N2O3S/c1-9(11-4-2-3-6-13-11)14-12(15)10-5-7-18(16,17)8-10/h2-4,6,9-10H,5,7-8H2,1H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyZPIGXTWUSXNYQH-UWVGGRQHSA-N
MW268.34 g/mol
LogP0.69
Rot. Bonds3

About (3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide

(3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide (PubChem CID 39996283) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is (3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide
PubChem CID39996283
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name(3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccccn1
InChIInChI=1S/C12H16N2O3S/c1-9(11-4-2-3-6-13-11)14-12(15)10-5-7-18(16,17)8-10/h2-4,6,9-10H,5,7-8H2,1H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyZPIGXTWUSXNYQH-UWVGGRQHSA-N
XLogP0.69
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94148998
N-[(1S)-1-pyridin-2-ylethyl]cyclohexanecarboxamide
CID 92852511
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 97089176
3-amino-N-[(1S)-1-pyridin-2-ylethyl]cyclopentane-1-carboxamide
CID 81407435
N-(1-pyridin-2-ylethyl)cyclohex-3-ene-1-carboxamide
CID 42905815
(3S)-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
CID 81407106
1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
CID 43511597
(3R)-N-benzhydryl-1,1-dioxothiolane-3-carboxamide
CID 26691772
1-(1,1-dioxothiolan-3-yl)-2-pyridin-2-ylpropan-1-ol
CID 66460317
2-(1-pyridin-2-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54918518
5-oxo-N-(1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 110743906
2-amino-N-[(1R)-1-pyridin-2-ylethyl]cyclopentane-1-carboxamide
CID 81407618

Frequently Asked Questions

What is the IUPAC name of (3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide?
The IUPAC name of (3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide (CID 39996283) is (3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide.
What is the SMILES notation for (3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide?
The canonical SMILES for (3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide is C[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccccn1.
What is the InChIKey of (3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide?
The InChIKey is ZPIGXTWUSXNYQH-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9(11-4-2-3-6-13-11)14-12(15)10-5-7-18(16,17)8-10/h2-4,6,9-10H,5,7-8H2,1H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of (3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide?
(3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide has a molecular weight of 268.34 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide is sourced from PubChem (CID 39996283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).