(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

C19H28F3N3O4S — CID 155831441

IUPAC(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCO[C@H]3CN(CC4CCOCC4)C[C@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-13-18-15(12-23-13)9-20-4-7-22-17-11-19(10-16(17)20)8-14-2-5-21-6-3-14;3-2(4,5)1(6)7/h12,14,16-17H,2-11H2,1H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyHZBFBFLAPSIZAF-PPPUBMIESA-N
MW451.51 g/mol
LogP2.40
Rot. Bonds4

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

(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155831441) has the molecular formula C19H28F3N3O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is (4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155831441
Molecular FormulaC19H28F3N3O4S
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCO[C@H]3CN(CC4CCOCC4)C[C@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-13-18-15(12-23-13)9-20-4-7-22-17-11-19(10-16(17)20)8-14-2-5-21-6-3-14;3-2(4,5)1(6)7/h12,14,16-17H,2-11H2,1H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyHZBFBFLAPSIZAF-PPPUBMIESA-N
XLogP2.40
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155831441) is (4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCO[C@H]3CN(CC4CCOCC4)C[C@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is HZBFBFLAPSIZAF-PPPUBMIESA-N. The full InChI is InChI=1S/C17H27N3O2S.C2HF3O2/c1-13-18-15(12-23-13)9-20-4-7-22-17-11-19(10-16(17)20)8-14-2-5-21-6-3-14;3-2(4,5)1(6)7/h12,14,16-17H,2-11H2,1H3;(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of (4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 451.51 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).