3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile

C9H8N4OS — CID 81173430

IUPAC3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCc2ccon2)c1C#N
InChIInChI=1S/C9H8N4OS/c1-6-8(4-10)9(15-13-6)11-5-7-2-3-14-12-7/h2-3,11H,5H2,1H3
InChIKeyUIYKALDHWCMALE-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.92
Rot. Bonds3

About 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile

3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 81173430) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile
PubChem CID81173430
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCc2ccon2)c1C#N
InChIInChI=1S/C9H8N4OS/c1-6-8(4-10)9(15-13-6)11-5-7-2-3-14-12-7/h2-3,11H,5H2,1H3
InChIKeyUIYKALDHWCMALE-UHFFFAOYSA-N
XLogP1.92
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-Methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-1,2-thiazol-4-yl]ethanone
CID 79364549
3-Methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-1,2-thiazole-4-carbonitrile
CID 79375881
3-Methyl-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,2-thiazole-4-carbonitrile
CID 79376153
Ethyl 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylate
CID 81173663
1-[3-Methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazol-4-yl]ethanone
CID 81173828
3-Methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid
CID 81173910

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile (CID 81173430) is 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile is Cc1nsc(NCc2ccon2)c1C#N.
What is the InChIKey of 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is UIYKALDHWCMALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c1-6-8(4-10)9(15-13-6)11-5-7-2-3-14-12-7/h2-3,11H,5H2,1H3.
What are the key properties of 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile?
3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 220.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 81173430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).