3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide

C16H16N6O4S — CID 91813929

IUPAC3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NCCCc3cnc4ncnn4c3)cc21
InChIInChI=1S/C16H16N6O4S/c1-21-13-7-12(4-5-14(13)26-16(21)23)27(24,25)20-6-2-3-11-8-17-15-18-10-19-22(15)9-11/h4-5,7-10,20H,2-3,6H2,1H3
InChIKeyITIVXVHKUACZIB-UHFFFAOYSA-N
MW388.41 g/mol
LogP0.48
Rot. Bonds6

About 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide

3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 91813929) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide
PubChem CID91813929
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Name3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NCCCc3cnc4ncnn4c3)cc21
InChIInChI=1S/C16H16N6O4S/c1-21-13-7-12(4-5-14(13)26-16(21)23)27(24,25)20-6-2-3-11-8-17-15-18-10-19-22(15)9-11/h4-5,7-10,20H,2-3,6H2,1H3
InChIKeyITIVXVHKUACZIB-UHFFFAOYSA-N
XLogP0.48
TPSA124.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91813926
2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
CID 91813930
3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122274699
3-methyl-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122245927
3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide
CID 122314444
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110357510
N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 83542954
N-(5-hydroxypentyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 107319361
3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide
CID 122292909
3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide
CID 146025056
N-(2-ethoxypyrimidin-5-yl)-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122302129

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide (CID 91813929) is 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)NCCCc3cnc4ncnn4c3)cc21.
What is the InChIKey of 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is ITIVXVHKUACZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-21-13-7-12(4-5-14(13)26-16(21)23)27(24,25)20-6-2-3-11-8-17-15-18-10-19-22(15)9-11/h4-5,7-10,20H,2-3,6H2,1H3.
What are the key properties of 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide?
3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 388.41 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 91813929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).