6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one

C16H20N2O3S — CID 131962086

IUPAC6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3CCSC4COCCC43)cc2N1
InChIInChI=1S/C16H20N2O3S/c19-16-10-21-14-2-1-11(7-12(14)17-16)8-18-4-6-22-15-9-20-5-3-13(15)18/h1-2,7,13,15H,3-6,8-10H2,(H,17,19)
InChIKeyHZMWRHCKSIQFQQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.72
Rot. Bonds2

About 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one

6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 131962086) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one
PubChem CID131962086
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3CCSC4COCCC43)cc2N1
InChIInChI=1S/C16H20N2O3S/c19-16-10-21-14-2-1-11(7-12(14)17-16)8-18-4-6-22-15-9-20-5-3-13(15)18/h1-2,7,13,15H,3-6,8-10H2,(H,17,19)
InChIKeyHZMWRHCKSIQFQQ-UHFFFAOYSA-N
XLogP1.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one 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

6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733
6-(2-morpholin-3-ylethyl)-4H-1,4-benzoxazin-3-one
CID 116928225
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167946137
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
CID 66716813
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61273172
N-(1-adamantyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 59802856
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one
CID 110390255
6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075376
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661

Frequently Asked Questions

What is the IUPAC name of 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one (CID 131962086) is 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CN3CCSC4COCCC43)cc2N1.
What is the InChIKey of 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is HZMWRHCKSIQFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c19-16-10-21-14-2-1-11(7-12(14)17-16)8-18-4-6-22-15-9-20-5-3-13(15)18/h1-2,7,13,15H,3-6,8-10H2,(H,17,19).
What are the key properties of 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one?
6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 320.41 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 131962086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).