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

C15H21F3N2O4S — CID 155852596

IUPAC(4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S.C2HF3O2/c1-2-16-11-4-3-10-13(11)17-7-6-15(10)9-12-14-5-8-18-12;3-2(4,5)1(6)7/h5,8,10-11,13H,2-4,6-7,9H2,1H3;(H,6,7)/t10-,11+,13+;/m0./s1
InChIKeyQNUPBGQWKOPLKA-YFYDJDKWSA-N
MW382.40 g/mol
LogP2.54
Rot. Bonds4

About (4aS,7R,7aR)-7-ethoxy-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-ethoxy-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 155852596) has the molecular formula C15H21F3N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-ethoxy-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-ethoxy-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 CID155852596
Molecular FormulaC15H21F3N2O4S
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Name(4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S.C2HF3O2/c1-2-16-11-4-3-10-13(11)17-7-6-15(10)9-12-14-5-8-18-12;3-2(4,5)1(6)7/h5,8,10-11,13H,2-4,6-7,9H2,1H3;(H,6,7)/t10-,11+,13+;/m0./s1
InChIKeyQNUPBGQWKOPLKA-YFYDJDKWSA-N
XLogP2.54
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-ethoxy-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-ethoxy-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 155852596) is (4aS,7R,7aR)-7-ethoxy-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-ethoxy-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-ethoxy-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 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-ethoxy-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 QNUPBGQWKOPLKA-YFYDJDKWSA-N. The full InChI is InChI=1S/C13H20N2O2S.C2HF3O2/c1-2-16-11-4-3-10-13(11)17-7-6-15(10)9-12-14-5-8-18-12;3-2(4,5)1(6)7/h5,8,10-11,13H,2-4,6-7,9H2,1H3;(H,6,7)/t10-,11+,13+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-ethoxy-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-ethoxy-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 382.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-ethoxy-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 155852596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).