(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

C15H18N4OS — CID 124791652

IUPAC(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
SMILESc1cc(CN2CCO[C@@H]3CN(c4nccs4)C[C@@H]32)ccn1
InChIInChI=1S/C15H18N4OS/c1-3-16-4-2-12(1)9-18-6-7-20-14-11-19(10-13(14)18)15-17-5-8-21-15/h1-5,8,13-14H,6-7,9-11H2/t13-,14+/m0/s1
InChIKeySYCWAEKSLDGBIT-UONOGXRCSA-N
MW302.40 g/mol
LogP1.63
Rot. Bonds3

About (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

(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 (PubChem CID 124791652) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124791652
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name(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
SMILESc1cc(CN2CCO[C@@H]3CN(c4nccs4)C[C@@H]32)ccn1
InChIInChI=1S/C15H18N4OS/c1-3-16-4-2-12(1)9-18-6-7-20-14-11-19(10-13(14)18)15-17-5-8-21-15/h1-5,8,13-14H,6-7,9-11H2/t13-,14+/m0/s1
InChIKeySYCWAEKSLDGBIT-UONOGXRCSA-N
XLogP1.63
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

4-benzyl-6-(5-chloropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71970383
4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131643849
(4aR,7aS)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 98873475
(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97320851
(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895691
(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
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
(4aR,7R,7aR)-4-(pyridin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788932
(4aR,8aS)-6-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 125191808
[(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,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 131685934
7-(5-fluoropyrimidin-2-yl)-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131656472

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1cc(CN2CCO[C@@H]3CN(c4nccs4)C[C@@H]32)ccn1.
What is the InChIKey of (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?
The InChIKey is SYCWAEKSLDGBIT-UONOGXRCSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-3-16-4-2-12(1)9-18-6-7-20-14-11-19(10-13(14)18)15-17-5-8-21-15/h1-5,8,13-14H,6-7,9-11H2/t13-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 302.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124791652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).