1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one

C15H19N5O3S — CID 56796159

IUPAC1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
SMILESO=C(Cn1nnn(-c2cccs2)c1=O)N1CCOC2CCCCC21
InChIInChI=1S/C15H19N5O3S/c21-13(18-7-8-23-12-5-2-1-4-11(12)18)10-19-15(22)20(17-16-19)14-6-3-9-24-14/h3,6,9,11-12H,1-2,4-5,7-8,10H2
InChIKeyNFPSGVOOHBVHBR-UHFFFAOYSA-N
MW349.42 g/mol
LogP0.66
Rot. Bonds3

About 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one

1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one (PubChem CID 56796159) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one.

Molecular Properties

Compound Name1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
PubChem CID56796159
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
SMILESO=C(Cn1nnn(-c2cccs2)c1=O)N1CCOC2CCCCC21
InChIInChI=1S/C15H19N5O3S/c21-13(18-7-8-23-12-5-2-1-4-11(12)18)10-19-15(22)20(17-16-19)14-6-3-9-24-14/h3,6,9,11-12H,1-2,4-5,7-8,10H2
InChIKeyNFPSGVOOHBVHBR-UHFFFAOYSA-N
XLogP0.66
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one with MolForge

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Related Compounds

1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
CID 94054001
3-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 94487150
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 95573610
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 94435857
1-thiophen-2-yl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazol-5-one
CID 9245005
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 18131308
2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 41401781
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
CID 124739149
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 94103355
4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 94799599
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one
CID 110312366
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid
CID 115285427

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The IUPAC name of 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one (CID 56796159) is 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one.
What is the SMILES notation for 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The canonical SMILES for 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one is O=C(Cn1nnn(-c2cccs2)c1=O)N1CCOC2CCCCC21.
What is the InChIKey of 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The InChIKey is NFPSGVOOHBVHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c21-13(18-7-8-23-12-5-2-1-4-11(12)18)10-19-15(22)20(17-16-19)14-6-3-9-24-14/h3,6,9,11-12H,1-2,4-5,7-8,10H2.
What are the key properties of 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one has a molecular weight of 349.42 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one is sourced from PubChem (CID 56796159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).