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

C18H23N3OS — CID 136583893

IUPAC(4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ncsc1-c1ccc(CN2C[C@H]3OCCN(C)[C@H]3C2)cc1
InChIInChI=1S/C18H23N3OS/c1-13-18(23-12-19-13)15-5-3-14(4-6-15)9-21-10-16-17(11-21)22-8-7-20(16)2/h3-6,12,16-17H,7-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyDIQYWYFDBLHNKU-DLBZAZTESA-N
MW329.47 g/mol
LogP2.63
Rot. Bonds3

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

(4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 136583893) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is (4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID136583893
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name(4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ncsc1-c1ccc(CN2C[C@H]3OCCN(C)[C@H]3C2)cc1
InChIInChI=1S/C18H23N3OS/c1-13-18(23-12-19-13)15-5-3-14(4-6-15)9-21-10-16-17(11-21)22-8-7-20(16)2/h3-6,12,16-17H,7-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyDIQYWYFDBLHNKU-DLBZAZTESA-N
XLogP2.63
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 136583893) is (4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1ncsc1-c1ccc(CN2C[C@H]3OCCN(C)[C@H]3C2)cc1.
What is the InChIKey of (4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is DIQYWYFDBLHNKU-DLBZAZTESA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13-18(23-12-19-13)15-5-3-14(4-6-15)9-21-10-16-17(11-21)22-8-7-20(16)2/h3-6,12,16-17H,7-11H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 329.47 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 136583893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).