2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide

C18H23N3O2S — CID 95899814

IUPAC2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide
SMILESCN(C(=O)CN1CCO[C@@H]2CCCC[C@@H]21)c1nc2ccccc2s1
InChIInChI=1S/C18H23N3O2S/c1-20(18-19-13-6-2-5-9-16(13)24-18)17(22)12-21-10-11-23-15-8-4-3-7-14(15)21/h2,5-6,9,14-15H,3-4,7-8,10-12H2,1H3/t14-,15+/m0/s1
InChIKeyOMJAPGMVOIXOBJ-LSDHHAIUSA-N
MW345.47 g/mol
LogP2.90
Rot. Bonds3

About 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide

2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide (PubChem CID 95899814) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide
PubChem CID95899814
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide
SMILESCN(C(=O)CN1CCO[C@@H]2CCCC[C@@H]21)c1nc2ccccc2s1
InChIInChI=1S/C18H23N3O2S/c1-20(18-19-13-6-2-5-9-16(13)24-18)17(22)12-21-10-11-23-15-8-4-3-7-14(15)21/h2,5-6,9,14-15H,3-4,7-8,10-12H2,1H3/t14-,15+/m0/s1
InChIKeyOMJAPGMVOIXOBJ-LSDHHAIUSA-N
XLogP2.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide with MolForge

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 9134895
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 11931564
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-methylpiperidin-1-yl)acetamide
CID 78815678
N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 51333313
N-(1,3-benzothiazol-2-yl)-N-methyloxane-4-carboxamide
CID 34256873
N-(1,3-benzothiazol-2-yl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 34253736
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
(4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94414210
N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 34252201
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
trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200
N-(1,3-benzothiazol-2-yl)-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 47141340

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide?
The IUPAC name of 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide (CID 95899814) is 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide?
The canonical SMILES for 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide is CN(C(=O)CN1CCO[C@@H]2CCCC[C@@H]21)c1nc2ccccc2s1.
What is the InChIKey of 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide?
The InChIKey is OMJAPGMVOIXOBJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-20(18-19-13-6-2-5-9-16(13)24-18)17(22)12-21-10-11-23-15-8-4-3-7-14(15)21/h2,5-6,9,14-15H,3-4,7-8,10-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide?
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide has a molecular weight of 345.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide is sourced from PubChem (CID 95899814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).