5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide

C17H18N4O4S — CID 176510281

IUPAC5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide
SMILESNc1cc(C(=O)NC2CS(=O)(=O)C2)cnc1N1CCOc2ccccc21
InChIInChI=1S/C17H18N4O4S/c18-13-7-11(17(22)20-12-9-26(23,24)10-12)8-19-16(13)21-5-6-25-15-4-2-1-3-14(15)21/h1-4,7-8,12H,5-6,9-10,18H2,(H,20,22)
InChIKeyVBJGSIRURKVUEJ-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.72
Rot. Bonds3

About 5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide

5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide (PubChem CID 176510281) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide
PubChem CID176510281
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide
SMILESNc1cc(C(=O)NC2CS(=O)(=O)C2)cnc1N1CCOc2ccccc21
InChIInChI=1S/C17H18N4O4S/c18-13-7-11(17(22)20-12-9-26(23,24)10-12)8-19-16(13)21-5-6-25-15-4-2-1-3-14(15)21/h1-4,7-8,12H,5-6,9-10,18H2,(H,20,22)
InChIKeyVBJGSIRURKVUEJ-UHFFFAOYSA-N
XLogP0.72
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide (CID 176510281) is 5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide is Nc1cc(C(=O)NC2CS(=O)(=O)C2)cnc1N1CCOc2ccccc21.
What is the InChIKey of 5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide?
The InChIKey is VBJGSIRURKVUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c18-13-7-11(17(22)20-12-9-26(23,24)10-12)8-19-16(13)21-5-6-25-15-4-2-1-3-14(15)21/h1-4,7-8,12H,5-6,9-10,18H2,(H,20,22).
What are the key properties of 5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide?
5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 176510281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).