(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone

C16H18N4O2S — CID 71970205

IUPAC(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone
SMILESO=C(c1csnn1)N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C16H18N4O2S/c21-16(13-11-23-18-17-13)20-9-14-15(10-20)22-7-6-19(14)8-12-4-2-1-3-5-12/h1-5,11,14-15H,6-10H2
InChIKeyHRMDLLSGESLSCN-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.26
Rot. Bonds3

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

(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone (PubChem CID 71970205) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone
PubChem CID71970205
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone
SMILESO=C(c1csnn1)N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C16H18N4O2S/c21-16(13-11-23-18-17-13)20-9-14-15(10-20)22-7-6-19(14)8-12-4-2-1-3-5-12/h1-5,11,14-15H,6-10H2
InChIKeyHRMDLLSGESLSCN-UHFFFAOYSA-N
XLogP1.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 98793047
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-thiophen-2-ylmethanone
CID 71970238
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 97066807
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97002306
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97066356
1-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97015555
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 98896817
(4aS,7aS)-4-benzyl-N-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97082326
4-benzyl-N-(2-methylcyclopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 71970355
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 71851807

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone?
The IUPAC name of (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone (CID 71970205) is (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone.
What is the SMILES notation for (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone?
The canonical SMILES for (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone is O=C(c1csnn1)N1CC2OCCN(Cc3ccccc3)C2C1.
What is the InChIKey of (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone?
The InChIKey is HRMDLLSGESLSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c21-16(13-11-23-18-17-13)20-9-14-15(10-20)22-7-6-19(14)8-12-4-2-1-3-5-12/h1-5,11,14-15H,6-10H2.
What are the key properties of (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone?
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone has a molecular weight of 330.41 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 71970205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).