(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O6S — CID 155829311

About (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829311) has the molecular formula C22H31F6N3O6S and a molecular weight of 579.56 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829311
• Molecular Formula: C22H31F6N3O6S
• Molecular Weight: 579.56 g/mol
• Exact Mass: 579.18
• IUPAC Name: (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H29N3O2S.2C2HF3O2/c1-14-19-15(13-24-14)12-21-9-11-23-18-16(21)4-5-17(18)22-10-8-20-6-2-3-7-20;2*3-2(4,5)1(6)7/h13,16-18H,2-12H2,1H3;2*(H,6,7)/t16-,17+,18+;;/m0../s1
• InChIKey: QHKHHNBFKPMNSC-REUUXSTESA-N
• XLogP: 3.56
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155829311) is (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QHKHHNBFKPMNSC-REUUXSTESA-N. The full InChI is InChI=1S/C18H29N3O2S.2C2HF3O2/c1-14-19-15(13-24-14)12-21-9-11-23-18-16(21)4-5-17(18)22-10-8-20-6-2-3-7-20;2*3-2(4,5)1(6)7/h13,16-18H,2-12H2,1H3;2*(H,6,7)/t16-,17+,18+;;/m0../s1.

What are the key properties of (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).