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

C17H23F3N2O4S — CID 155825164

IUPAC(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)n1
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-11(1)10-19-13-4-3-12-15(13)18-7-6-17(12)9-14-16-5-8-20-14;3-2(4,5)1(6)7/h5,8,11-13,15H,1-4,6-7,9-10H2;(H,6,7)/t12-,13+,15+;/m0./s1
InChIKeyRHZJMBARDVVKNS-RAFLFFCLSA-N
MW408.44 g/mol
LogP2.93
Rot. Bonds5

About (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 155825164) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 CID155825164
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)n1
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-11(1)10-19-13-4-3-12-15(13)18-7-6-17(12)9-14-16-5-8-20-14;3-2(4,5)1(6)7/h5,8,11-13,15H,1-4,6-7,9-10H2;(H,6,7)/t12-,13+,15+;/m0./s1
InChIKeyRHZJMBARDVVKNS-RAFLFFCLSA-N
XLogP2.93
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 155825164) is (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 O=C(O)C(F)(F)F.c1csc(CN2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)n1.
What is the InChIKey of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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 RHZJMBARDVVKNS-RAFLFFCLSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-2-11(1)10-19-13-4-3-12-15(13)18-7-6-17(12)9-14-16-5-8-20-14;3-2(4,5)1(6)7/h5,8,11-13,15H,1-4,6-7,9-10H2;(H,6,7)/t12-,13+,15+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 408.44 g/mol, XLogP of 2.93, 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-(cyclopropylmethoxy)-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 155825164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).