N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C12H10N4O3S — CID 72927237

IUPACN-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCNC(=O)c1nc(Cn2sc3ccccc3c2=O)no1
InChIInChI=1S/C12H10N4O3S/c1-13-10(17)11-14-9(15-19-11)6-16-12(18)7-4-2-3-5-8(7)20-16/h2-5H,6H2,1H3,(H,13,17)
InChIKeyYXBXSIHTXSWCIG-UHFFFAOYSA-N
MW290.30 g/mol
LogP0.85
Rot. Bonds3

About N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 72927237) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID72927237
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC NameN-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCNC(=O)c1nc(Cn2sc3ccccc3c2=O)no1
InChIInChI=1S/C12H10N4O3S/c1-13-10(17)11-14-9(15-19-11)6-16-12(18)7-4-2-3-5-8(7)20-16/h2-5H,6H2,1H3,(H,13,17)
InChIKeyYXBXSIHTXSWCIG-UHFFFAOYSA-N
XLogP0.85
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 72927237) is N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is CNC(=O)c1nc(Cn2sc3ccccc3c2=O)no1.
What is the InChIKey of N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YXBXSIHTXSWCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c1-13-10(17)11-14-9(15-19-11)6-16-12(18)7-4-2-3-5-8(7)20-16/h2-5H,6H2,1H3,(H,13,17).
What are the key properties of N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 290.30 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 72927237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).