[(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

C18H20N2O2S — CID 94643513

IUPAC[(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
SMILESO=C(c1csc(Cc2ccccc2)n1)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C18H20N2O2S/c21-18(20-9-10-22-16-8-4-7-15(16)20)14-12-23-17(19-14)11-13-5-2-1-3-6-13/h1-3,5-6,12,15-16H,4,7-11H2/t15-,16-/m1/s1
InChIKeyWTHWVZGRKWJBMK-HZPDHXFCSA-N
MW328.44 g/mol
LogP3.13
Rot. Bonds3

About [(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

[(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 (PubChem CID 94643513) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID94643513
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name[(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
SMILESO=C(c1csc(Cc2ccccc2)n1)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C18H20N2O2S/c21-18(20-9-10-22-16-8-4-7-15(16)20)14-12-23-17(19-14)11-13-5-2-1-3-6-13/h1-3,5-6,12,15-16H,4,7-11H2/t15-,16-/m1/s1
InChIKeyWTHWVZGRKWJBMK-HZPDHXFCSA-N
XLogP3.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

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
[(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
(2-benzyl-1,3-thiazol-4-yl)-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 96576018
(2-benzyl-1,3-thiazol-4-yl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94616726
[(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
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 154860981
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
[(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
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 133114808
(2-benzyl-1,3-thiazol-4-yl)-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
CID 55986034
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[6-(methylamino)-2-pyridinyl]methanone
CID 62240164

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1csc(Cc2ccccc2)n1)N1CCO[C@@H]2CCC[C@H]21.
What is the InChIKey of [(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?
The InChIKey is WTHWVZGRKWJBMK-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-18(20-9-10-22-16-8-4-7-15(16)20)14-12-23-17(19-14)11-13-5-2-1-3-6-13/h1-3,5-6,12,15-16H,4,7-11H2/t15-,16-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 328.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 94643513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).