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

C15H21F3N2O4S — CID 155835110

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

(4aS,7R,7aR)-7-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155835110) has the molecular formula C15H21F3N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4aS,7R,7aR)-7-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
• PubChem CID: 155835110
• Molecular Formula: C15H21F3N2O4S
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.12
• IUPAC Name: (4aS,7R,7aR)-7-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
• SMILES: CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1csc(C)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H20N2O2S.C2HF3O2/c1-9-14-10(8-18-9)7-15-5-6-17-13-11(15)3-4-12(13)16-2;3-2(4,5)1(6)7/h8,11-13H,3-7H2,1-2H3;(H,6,7)/t11-,12+,13+;/m0./s1
• InChIKey: KCQHKKMQEPZROL-LUHWTZLKSA-N
• XLogP: 2.46
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.40
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4aS,7R,7aR)-7-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155835110) is (4aS,7R,7aR)-7-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (4aS,7R,7aR)-7-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1csc(C)n1.O=C(O)C(F)(F)F.

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

The InChIKey is KCQHKKMQEPZROL-LUHWTZLKSA-N. The full InChI is InChI=1S/C13H20N2O2S.C2HF3O2/c1-9-14-10(8-18-9)7-15-5-6-17-13-11(15)3-4-12(13)16-2;3-2(4,5)1(6)7/h8,11-13H,3-7H2,1-2H3;(H,6,7)/t11-,12+,13+;/m0./s1.

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

(4aS,7R,7aR)-7-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 382.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7R,7aR)-7-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).