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

C20H24N2O2S — CID 110633932

IUPAC1-(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
SMILESO=C(CCc1nc(-c2ccccc2)cs1)N1CCOC2CCCCC21
InChIInChI=1S/C20H24N2O2S/c23-20(22-12-13-24-18-9-5-4-8-17(18)22)11-10-19-21-16(14-25-19)15-6-2-1-3-7-15/h1-3,6-7,14,17-18H,4-5,8-13H2
InChIKeyQEQDLIQDHNSLGJ-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.91
Rot. Bonds4

About 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

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 (PubChem CID 110633932) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID110633932
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-(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
SMILESO=C(CCc1nc(-c2ccccc2)cs1)N1CCOC2CCCCC21
InChIInChI=1S/C20H24N2O2S/c23-20(22-12-13-24-18-9-5-4-8-17(18)22)11-10-19-21-16(14-25-19)15-6-2-1-3-7-15/h1-3,6-7,14,17-18H,4-5,8-13H2
InChIKeyQEQDLIQDHNSLGJ-UHFFFAOYSA-N
XLogP3.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 110633933
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 71893125
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 94643532
3-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 110628802
[(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
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-5-phenylpentane-1,5-dione
CID 135103785
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
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110412266
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 94487032
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-methylmorpholin-4-yl)propan-1-one
CID 110631367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCc1nc(-c2ccccc2)cs1)N1CCOC2CCCCC21.
What is the InChIKey of 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?
The InChIKey is QEQDLIQDHNSLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c23-20(22-12-13-24-18-9-5-4-8-17(18)22)11-10-19-21-16(14-25-19)15-6-2-1-3-7-15/h1-3,6-7,14,17-18H,4-5,8-13H2.
What are the key properties of 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?
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 has a molecular weight of 356.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110633932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).