(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C15H23N3O2S — CID 97377437

IUPAC(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1csc(CN2C[C@@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)n1
InChIInChI=1S/C15H23N3O2S/c1-2-12(19-5-1)8-18-4-6-20-14-10-17(9-13(14)18)11-15-16-3-7-21-15/h3,7,12-14H,1-2,4-6,8-11H2/t12-,13+,14-/m0/s1
InChIKeyKVGKOZALRGALRW-MJBXVCDLSA-N
MW309.44 g/mol
LogP1.21
Rot. Bonds4

About (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377437) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97377437
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1csc(CN2C[C@@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)n1
InChIInChI=1S/C15H23N3O2S/c1-2-12(19-5-1)8-18-4-6-20-14-10-17(9-13(14)18)11-15-16-3-7-21-15/h3,7,12-14H,1-2,4-6,8-11H2/t12-,13+,14-/m0/s1
InChIKeyKVGKOZALRGALRW-MJBXVCDLSA-N
XLogP1.21
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97377437) is (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1csc(CN2C[C@@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)n1.
What is the InChIKey of (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is KVGKOZALRGALRW-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-2-12(19-5-1)8-18-4-6-20-14-10-17(9-13(14)18)11-15-16-3-7-21-15/h3,7,12-14H,1-2,4-6,8-11H2/t12-,13+,14-/m0/s1.
What are the key properties of (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 309.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97377437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).