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

C19H23N3O2S — CID 110633933

IUPAC1-(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
SMILESO=C(CCc1csc(-c2ccccn2)n1)N1CCOC2CCCCC21
InChIInChI=1S/C19H23N3O2S/c23-18(22-11-12-24-17-7-2-1-6-16(17)22)9-8-14-13-25-19(21-14)15-5-3-4-10-20-15/h3-5,10,13,16-17H,1-2,6-9,11-12H2
InChIKeyXLKSDZPIUGTZAV-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.31
Rot. Bonds4

About 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

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 (PubChem CID 110633933) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID110633933
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-(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
SMILESO=C(CCc1csc(-c2ccccn2)n1)N1CCOC2CCCCC21
InChIInChI=1S/C19H23N3O2S/c23-18(22-11-12-24-17-7-2-1-6-16(17)22)9-8-14-13-25-19(21-14)15-5-3-4-10-20-15/h3-5,10,13,16-17H,1-2,6-9,11-12H2
InChIKeyXLKSDZPIUGTZAV-UHFFFAOYSA-N
XLogP3.31
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 94643466
1-(2-methylmorpholin-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 110631362
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
N-(cyclopentylmethyl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propanamide
CID 110627595
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 110411595
N-methyl-N-[2-(oxan-2-yl)ethyl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propanamide
CID 110614300
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 110610717
methyl (2R)-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylate
CID 71861442
1-morpholin-4-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 33236750
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
methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513102
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propanamide
CID 110406547

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-(2-pyridin-2-yl-1,3-thiazol-4-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-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one (CID 110633933) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCc1csc(-c2ccccn2)n1)N1CCOC2CCCCC21.
What is the InChIKey of 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?
The InChIKey is XLKSDZPIUGTZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c23-18(22-11-12-24-17-7-2-1-6-16(17)22)9-8-14-13-25-19(21-14)15-5-3-4-10-20-15/h3-5,10,13,16-17H,1-2,6-9,11-12H2.
What are the key properties of 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?
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 has a molecular weight of 357.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 110633933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).