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

C18H22N2O3S — CID 94103215

IUPAC1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone
SMILESO=C(COCc1nc2ccccc2s1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H22N2O3S/c21-18(20-9-10-23-15-7-3-2-6-14(15)20)12-22-11-17-19-13-5-1-4-8-16(13)24-17/h1,4-5,8,14-15H,2-3,6-7,9-12H2/t14-,15-/m1/s1
InChIKeyDSLVQDPMWVVHRW-HUUCEWRRSA-N
MW346.45 g/mol
LogP2.98
Rot. Bonds4

About 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

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 (PubChem CID 94103215) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone
PubChem CID94103215
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone
SMILESO=C(COCc1nc2ccccc2s1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H22N2O3S/c21-18(20-9-10-23-15-7-3-2-6-14(15)20)12-22-11-17-19-13-5-1-4-8-16(13)24-17/h1,4-5,8,14-15H,2-3,6-7,9-12H2/t14-,15-/m1/s1
InChIKeyDSLVQDPMWVVHRW-HUUCEWRRSA-N
XLogP2.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 35235298
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
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79473416
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 43012688
2-(1,3-benzothiazol-2-ylmethoxy)-N-(cyclopropylmethyl)acetamide
CID 24667090
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-methylcyclohexyl)acetamide
CID 24537642
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 24643451
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9034088
1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COCc1nc2ccccc2s1)N1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of 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?
The InChIKey is DSLVQDPMWVVHRW-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-18(20-9-10-23-15-7-3-2-6-14(15)20)12-22-11-17-19-13-5-1-4-8-16(13)24-17/h1,4-5,8,14-15H,2-3,6-7,9-12H2/t14-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 346.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 94103215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).