[(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

C18H20N2O2S — CID 94486796

IUPAC[(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
SMILESCc1ccc(-c2nc(C(=O)N3CCO[C@H]4CCC[C@@H]43)cs2)cc1
InChIInChI=1S/C18H20N2O2S/c1-12-5-7-13(8-6-12)17-19-14(11-23-17)18(21)20-9-10-22-16-4-2-3-15(16)20/h5-8,11,15-16H,2-4,9-10H2,1H3/t15-,16-/m0/s1
InChIKeyMFDZXMCOYNYSCC-HOTGVXAUSA-N
MW328.44 g/mol
LogP3.51
Rot. Bonds2

About [(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

[(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 (PubChem CID 94486796) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID94486796
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name[(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
SMILESCc1ccc(-c2nc(C(=O)N3CCO[C@H]4CCC[C@@H]43)cs2)cc1
InChIInChI=1S/C18H20N2O2S/c1-12-5-7-13(8-6-12)17-19-14(11-23-17)18(21)20-9-10-22-16-4-2-3-15(16)20/h5-8,11,15-16H,2-4,9-10H2,1H3/t15-,16-/m0/s1
InChIKeyMFDZXMCOYNYSCC-HOTGVXAUSA-N
XLogP3.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 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
[(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
[(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
[(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
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 17474442
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369466
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone
CID 95581186
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
furan-2-yl-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 34470311
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(-c2nc(C(=O)N3CCO[C@H]4CCC[C@@H]43)cs2)cc1.
What is the InChIKey of [(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?
The InChIKey is MFDZXMCOYNYSCC-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12-5-7-13(8-6-12)17-19-14(11-23-17)18(21)20-9-10-22-16-4-2-3-15(16)20/h5-8,11,15-16H,2-4,9-10H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 328.44 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 94486796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).