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

C17H20N2O3S — CID 56798796

IUPAC2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1CC(=O)N1CCOC2CCCC21
InChIInChI=1S/C17H20N2O3S/c20-16(19-8-9-22-13-6-3-5-12(13)19)10-15-17(21)18-11-4-1-2-7-14(11)23-15/h1-2,4,7,12-13,15H,3,5-6,8-10H2,(H,18,21)
InChIKeyCFDHFKCSJBHMEY-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.27
Rot. Bonds2

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

2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 56798796) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID56798796
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1CC(=O)N1CCOC2CCCC21
InChIInChI=1S/C17H20N2O3S/c20-16(19-8-9-22-13-6-3-5-12(13)19)10-15-17(21)18-11-4-1-2-7-14(11)23-15/h1-2,4,7,12-13,15H,3,5-6,8-10H2,(H,18,21)
InChIKeyCFDHFKCSJBHMEY-UHFFFAOYSA-N
XLogP2.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2R)-2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95579769
(2R)-2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 99697094
2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 47800081
(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9414352
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 75414740
2-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55843835
2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 4079849
(3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 100903723
(3S)-3-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 100903721
3-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 47048605
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-piperidin-1-ylacetamide
CID 9271504
(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 40854624

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 56798796) is 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2SC1CC(=O)N1CCOC2CCCC21.
What is the InChIKey of 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is CFDHFKCSJBHMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-16(19-8-9-22-13-6-3-5-12(13)19)10-15-17(21)18-11-4-1-2-7-14(11)23-15/h1-2,4,7,12-13,15H,3,5-6,8-10H2,(H,18,21).
What are the key properties of 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 332.43 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 56798796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).