N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine

C13H16N4O3S — CID 63554855

IUPACN-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCc1cccc(-c2noc(CNC3CCS(=O)(=O)C3)n2)n1
InChIInChI=1S/C13H16N4O3S/c1-9-3-2-4-11(15-9)13-16-12(20-17-13)7-14-10-5-6-21(18,19)8-10/h2-4,10,14H,5-8H2,1H3
InChIKeyGWXHKNUQGHAIGB-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.72
Rot. Bonds4

About N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine

N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 63554855) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID63554855
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCc1cccc(-c2noc(CNC3CCS(=O)(=O)C3)n2)n1
InChIInChI=1S/C13H16N4O3S/c1-9-3-2-4-11(15-9)13-16-12(20-17-13)7-14-10-5-6-21(18,19)8-10/h2-4,10,14H,5-8H2,1H3
InChIKeyGWXHKNUQGHAIGB-UHFFFAOYSA-N
XLogP0.72
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 60683350
1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine
CID 60836572
N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 60837872
3-(6-methyl-2-pyridinyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608887
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 171682383
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
2-methyl-N-[2-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 63555395
N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 110651696
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894

Frequently Asked Questions

What is the IUPAC name of N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine (CID 63554855) is N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine is Cc1cccc(-c2noc(CNC3CCS(=O)(=O)C3)n2)n1.
What is the InChIKey of N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is GWXHKNUQGHAIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-9-3-2-4-11(15-9)13-16-12(20-17-13)7-14-10-5-6-21(18,19)8-10/h2-4,10,14H,5-8H2,1H3.
What are the key properties of N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 308.36 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 63554855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).