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

C16H21F3N2O4S — CID 155846050

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

(4aS,7R,7aR)-7-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155846050) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-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-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
• PubChem CID: 155846050
• Molecular Formula: C16H21F3N2O4S
• Molecular Weight: 394.42 g/mol
• Exact Mass: 394.12
• IUPAC Name: (4aS,7R,7aR)-7-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
• SMILES: C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H20N2O2S.C2HF3O2/c1-2-7-17-12-4-3-11-14(12)18-8-6-16(11)10-13-15-5-9-19-13;3-2(4,5)1(6)7/h2,5,9,11-12,14H,1,3-4,6-8,10H2;(H,6,7)/t11-,12+,14+;/m0./s1
• InChIKey: DCBHZXLUXMKNKP-UHQOWUJDSA-N
• XLogP: 2.71
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.42
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-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-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155846050) is (4aS,7R,7aR)-7-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-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-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-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-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.O=C(O)C(F)(F)F.

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

The InChIKey is DCBHZXLUXMKNKP-UHQOWUJDSA-N. The full InChI is InChI=1S/C14H20N2O2S.C2HF3O2/c1-2-7-17-12-4-3-11-14(12)18-8-6-16(11)10-13-15-5-9-19-13;3-2(4,5)1(6)7/h2,5,9,11-12,14H,1,3-4,6-8,10H2;(H,6,7)/t11-,12+,14+;/m0./s1.

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

(4aS,7R,7aR)-7-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 394.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7R,7aR)-7-prop-2-enoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).