N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide

C13H17N3O3S — CID 97414759

IUPACN-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide
SMILESCO[C@]1(CNC(=O)C(=O)Nc2cccnc2)CCSC1
InChIInChI=1S/C13H17N3O3S/c1-19-13(4-6-20-9-13)8-15-11(17)12(18)16-10-3-2-5-14-7-10/h2-3,5,7H,4,6,8-9H2,1H3,(H,15,17)(H,16,18)/t13-/m0/s1
InChIKeyUBLMCHPXGOAXFW-ZDUSSCGKSA-N
MW295.36 g/mol
LogP0.66
Rot. Bonds4

About N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide

N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide (PubChem CID 97414759) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide.

Molecular Properties

Compound NameN-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide
PubChem CID97414759
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide
SMILESCO[C@]1(CNC(=O)C(=O)Nc2cccnc2)CCSC1
InChIInChI=1S/C13H17N3O3S/c1-19-13(4-6-20-9-13)8-15-11(17)12(18)16-10-3-2-5-14-7-10/h2-3,5,7H,4,6,8-9H2,1H3,(H,15,17)(H,16,18)/t13-/m0/s1
InChIKeyUBLMCHPXGOAXFW-ZDUSSCGKSA-N
XLogP0.66
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-methoxyphenyl)-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584455
N-[(3-methoxythiolan-3-yl)methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 90584491
N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 90584498
N-(cyanomethyl)-N'-pyridin-3-yloxamide
CID 43315640
N-[(3-methoxythiolan-3-yl)methyl]-3,3-diphenylpropanamide
CID 90584333
N'-cyclohexyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584434
2-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414577
2-(2-methoxyphenoxy)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414634
N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide
CID 124522785
N-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]-N'-pyridin-3-yloxamide
CID 100721991
2-(4-methoxyphenoxy)-N-[(3-methoxythiolan-3-yl)methyl]acetamide
CID 90584294
N-[2-(4-methoxyphenoxy)ethyl]-N'-pyridin-3-yloxamide
CID 108526026

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide?
The IUPAC name of N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide (CID 97414759) is N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide.
What is the SMILES notation for N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide?
The canonical SMILES for N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide is CO[C@]1(CNC(=O)C(=O)Nc2cccnc2)CCSC1.
What is the InChIKey of N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide?
The InChIKey is UBLMCHPXGOAXFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-19-13(4-6-20-9-13)8-15-11(17)12(18)16-10-3-2-5-14-7-10/h2-3,5,7H,4,6,8-9H2,1H3,(H,15,17)(H,16,18)/t13-/m0/s1.
What are the key properties of N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide?
N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide has a molecular weight of 295.36 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide is sourced from PubChem (CID 97414759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).