[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

C16H18N2O2S2 — CID 94103243

IUPAC[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccsc2)n1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C16H18N2O2S2/c19-16(12-10-22-15(17-12)11-5-8-21-9-11)18-6-7-20-14-4-2-1-3-13(14)18/h5,8-10,13-14H,1-4,6-7H2/t13-,14-/m1/s1
InChIKeyNFBVGUGTDRYPAE-ZIAGYGMSSA-N
MW334.47 g/mol
LogP3.66
Rot. Bonds2

About [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone (PubChem CID 94103243) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
PubChem CID94103243
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccsc2)n1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C16H18N2O2S2/c19-16(12-10-22-15(17-12)11-5-8-21-9-11)18-6-7-20-14-4-2-1-3-13(14)18/h5,8-10,13-14H,1-4,6-7H2/t13-,14-/m1/s1
InChIKeyNFBVGUGTDRYPAE-ZIAGYGMSSA-N
XLogP3.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 94487367
[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 94486796
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 94643513
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119742326
(3-methylpiperidin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 46549382
(4-amino-2-methylpiperidin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 122149093
(3,4-dihydroxypyrrolidin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 106671715
azepan-1-yl-[1-(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methanone
CID 8548115
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559
(3,5-dimethylpiperidin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 46549349
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 81197766
(4-methyl-2-phenylpiperazin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 51266752

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone (CID 94103243) is [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccsc2)n1)N1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is NFBVGUGTDRYPAE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c19-16(12-10-22-15(17-12)11-5-8-21-9-11)18-6-7-20-14-4-2-1-3-13(14)18/h5,8-10,13-14H,1-4,6-7H2/t13-,14-/m1/s1.
What are the key properties of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 334.47 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 94103243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).