4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one

C18H22N2O3S — CID 56798563

IUPAC4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1CCC(=O)N1CCOC2CCCC21
InChIInChI=1S/C18H22N2O3S/c21-17(20-10-11-23-15-6-3-5-13(15)20)8-9-19-14-4-1-2-7-16(14)24-12-18(19)22/h1-2,4,7,13,15H,3,5-6,8-12H2
InChIKeyWITXWSBTRMRLNX-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.30
Rot. Bonds3

About 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one

4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one (PubChem CID 56798563) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
PubChem CID56798563
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1CCC(=O)N1CCOC2CCCC21
InChIInChI=1S/C18H22N2O3S/c21-17(20-10-11-23-15-6-3-5-13(15)20)8-9-19-14-4-1-2-7-16(14)24-12-18(19)22/h1-2,4,7,13,15H,3,5-6,8-12H2
InChIKeyWITXWSBTRMRLNX-UHFFFAOYSA-N
XLogP2.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-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

4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 42786230
4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 25380195
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 35236252
4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119489469
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 9033998
N-cyclooctyl-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 27667405
1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one
CID 94643325
methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate
CID 9272537
4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one
CID 120994717
[(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 96523603
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione
CID 55806517

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one (CID 56798563) is 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one is O=C1CSc2ccccc2N1CCC(=O)N1CCOC2CCCC21.
What is the InChIKey of 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
The InChIKey is WITXWSBTRMRLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-17(20-10-11-23-15-6-3-5-13(15)20)8-9-19-14-4-1-2-7-16(14)24-12-18(19)22/h1-2,4,7,13,15H,3,5-6,8-12H2.
What are the key properties of 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one has a molecular weight of 346.45 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 56798563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).