2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H17N3O4S — CID 72719981

IUPAC2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C17H17N3O4S/c1-9-13(24-12-7-3-2-6-11(12)23-9)15(21)20-17-19-10-5-4-8-18-16(22)14(10)25-17/h2-3,6-7,9,13H,4-5,8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyPTQZVQBRDMWYKK-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.99
Rot. Bonds2

About 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 72719981) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID72719981
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C17H17N3O4S/c1-9-13(24-12-7-3-2-6-11(12)23-9)15(21)20-17-19-10-5-4-8-18-16(22)14(10)25-17/h2-3,6-7,9,13H,4-5,8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyPTQZVQBRDMWYKK-UHFFFAOYSA-N
XLogP1.99
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 72719981) is 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)Nc1nc2c(s1)C(=O)NCCC2.
What is the InChIKey of 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PTQZVQBRDMWYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-9-13(24-12-7-3-2-6-11(12)23-9)15(21)20-17-19-10-5-4-8-18-16(22)14(10)25-17/h2-3,6-7,9,13H,4-5,8H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 72719981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).