3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide

C18H17N5O4S — CID 122274699

IUPAC3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCn1cc(-c2ccc(CNS(=O)(=O)c3ccc4oc(=O)n(C)c4c3)cn2)cn1
InChIInChI=1S/C18H17N5O4S/c1-22-11-13(10-20-22)15-5-3-12(8-19-15)9-21-28(25,26)14-4-6-17-16(7-14)23(2)18(24)27-17/h3-8,10-11,21H,9H2,1-2H3
InChIKeyIAGFBVHOLWXMLZ-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.41
Rot. Bonds5

About 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide

3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide (PubChem CID 122274699) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
PubChem CID122274699
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCn1cc(-c2ccc(CNS(=O)(=O)c3ccc4oc(=O)n(C)c4c3)cn2)cn1
InChIInChI=1S/C18H17N5O4S/c1-22-11-13(10-20-22)15-5-3-12(8-19-15)9-21-28(25,26)14-4-6-17-16(7-14)23(2)18(24)27-17/h3-8,10-11,21H,9H2,1-2H3
InChIKeyIAGFBVHOLWXMLZ-UHFFFAOYSA-N
XLogP1.41
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide with MolForge

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Related Compounds

3-methyl-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122245927
4-chloro-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 122274694
N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122274715
N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]propane-2-sulfonamide
CID 122274631
3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
CID 146025070
N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 55729172
N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]butane-1-sulfonamide
CID 122274633
3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 121020128
3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide
CID 91813929
N-[(2-fluorophenyl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 110760792
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122572680
N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 83542954

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide (CID 122274699) is 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide is Cn1cc(-c2ccc(CNS(=O)(=O)c3ccc4oc(=O)n(C)c4c3)cn2)cn1.
What is the InChIKey of 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The InChIKey is IAGFBVHOLWXMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-22-11-13(10-20-22)15-5-3-12(8-19-15)9-21-28(25,26)14-4-6-17-16(7-14)23(2)18(24)27-17/h3-8,10-11,21H,9H2,1-2H3.
What are the key properties of 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide has a molecular weight of 399.43 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122274699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).