4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C19H26N4OS — CID 133494608

IUPAC4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)(C)c1nsc(N2CC3OCCN(Cc4ccccc4)C3C2)n1
InChIInChI=1S/C19H26N4OS/c1-19(2,3)17-20-18(25-21-17)23-12-15-16(13-23)24-10-9-22(15)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKeyWISCCTVEOYVTKB-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.93
Rot. Bonds3

About 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 133494608) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID133494608
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)(C)c1nsc(N2CC3OCCN(Cc4ccccc4)C3C2)n1
InChIInChI=1S/C19H26N4OS/c1-19(2,3)17-20-18(25-21-17)23-12-15-16(13-23)24-10-9-22(15)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKeyWISCCTVEOYVTKB-UHFFFAOYSA-N
XLogP2.93
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Related Compounds

4-benzyl-6-(4,6-dimethylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71919430
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133410937
4-benzyl-6-(5-chloropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71970383
(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97320851
(4aR,7aS)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 98873475
4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133490506
4-benzyl-6-(6-ethyl-5-fluoropyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133420207
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
(4aS,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 124791652
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile
CID 133420208
3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 124729730

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 133494608) is 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CC(C)(C)c1nsc(N2CC3OCCN(Cc4ccccc4)C3C2)n1.
What is the InChIKey of 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is WISCCTVEOYVTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-19(2,3)17-20-18(25-21-17)23-12-15-16(13-23)24-10-9-22(15)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3.
What are the key properties of 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 358.51 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 133494608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).