1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone

C17H20N2O3S — CID 94486951

IUPAC1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone
SMILESO=C(COCc1nc2ccccc2s1)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C17H20N2O3S/c20-17(19-8-9-22-14-6-3-5-13(14)19)11-21-10-16-18-12-4-1-2-7-15(12)23-16/h1-2,4,7,13-14H,3,5-6,8-11H2/t13-,14-/m1/s1
InChIKeyUCMKLYTVJGRRJY-ZIAGYGMSSA-N
MW332.43 g/mol
LogP2.59
Rot. Bonds4

About 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone

1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone (PubChem CID 94486951) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone
PubChem CID94486951
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone
SMILESO=C(COCc1nc2ccccc2s1)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C17H20N2O3S/c20-17(19-8-9-22-14-6-3-5-13(14)19)11-21-10-16-18-12-4-1-2-7-15(12)23-16/h1-2,4,7,13-14H,3,5-6,8-11H2/t13-,14-/m1/s1
InChIKeyUCMKLYTVJGRRJY-ZIAGYGMSSA-N
XLogP2.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone
CID 94103215
2-(1,3-benzothiazol-2-ylmethoxy)-1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 25443579
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 35235298
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79479749
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 43012688
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110633932
2-(1,3-benzothiazol-2-ylmethoxy)-N-(cyclopropylmethyl)acetamide
CID 24667090
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9034088
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 24643451
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79473416

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone?
The IUPAC name of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone (CID 94486951) is 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone.
What is the SMILES notation for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone?
The canonical SMILES for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone is O=C(COCc1nc2ccccc2s1)N1CCO[C@@H]2CCC[C@H]21.
What is the InChIKey of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone?
The InChIKey is UCMKLYTVJGRRJY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-17(19-8-9-22-14-6-3-5-13(14)19)11-21-10-16-18-12-4-1-2-7-15(12)23-16/h1-2,4,7,13-14H,3,5-6,8-11H2/t13-,14-/m1/s1.
What are the key properties of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone?
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone has a molecular weight of 332.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone is sourced from PubChem (CID 94486951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).