2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide

C21H29N3O6S — CID 20903392

IUPAC2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCC1CCCO1
InChIInChI=1S/C21H29N3O6S/c25-20(22-13-16-6-5-11-29-16)14-24-18-12-17(7-8-19(18)30-15-21(24)26)31(27,28)23-9-3-1-2-4-10-23/h7-8,12,16H,1-6,9-11,13-15H2,(H,22,25)
InChIKeyXDNMXISSXFSYNP-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.27
Rot. Bonds6

About 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 20903392) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID20903392
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCC1CCCO1
InChIInChI=1S/C21H29N3O6S/c25-20(22-13-16-6-5-11-29-16)14-24-18-12-17(7-8-19(18)30-15-21(24)26)31(27,28)23-9-3-1-2-4-10-23/h7-8,12,16H,1-6,9-11,13-15H2,(H,22,25)
InChIKeyXDNMXISSXFSYNP-UHFFFAOYSA-N
XLogP1.27
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide 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

2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6544541
N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 20903001
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
2-(7-morpholin-4-ylsulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 95090552
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
CID 20903377
N-cyclopentyl-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903045
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20861542
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 92664959
2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 53087930
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471531
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471530
N-(oxolan-2-ylmethyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 126457292

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 20903392) is 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCC1CCCO1.
What is the InChIKey of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is XDNMXISSXFSYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c25-20(22-13-16-6-5-11-29-16)14-24-18-12-17(7-8-19(18)30-15-21(24)26)31(27,28)23-9-3-1-2-4-10-23/h7-8,12,16H,1-6,9-11,13-15H2,(H,22,25).
What are the key properties of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 451.55 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 20903392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).