2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C19H26F3N3O5S — CID 155831799

IUPAC2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c21-16(19-6-1-2-7-19)12-23-14-4-3-13-17(14)22-9-8-20(13)11-15-18-5-10-24-15;3-2(4,5)1(6)7/h5,10,13-14,17H,1-4,6-9,11-12H2;(H,6,7)/t13-,14+,17+;/m0./s1
InChIKeyZLVSRCWDWNDGFP-CHOYZELCSA-N
MW465.49 g/mol
LogP2.15
Rot. Bonds5

About 2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155831799) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155831799
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Name2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c21-16(19-6-1-2-7-19)12-23-14-4-3-13-17(14)22-9-8-20(13)11-15-18-5-10-24-15;3-2(4,5)1(6)7/h5,10,13-14,17H,1-4,6-9,11-12H2;(H,6,7)/t13-,14+,17+;/m0./s1
InChIKeyZLVSRCWDWNDGFP-CHOYZELCSA-N
XLogP2.15
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155831799) is 2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZLVSRCWDWNDGFP-CHOYZELCSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c21-16(19-6-1-2-7-19)12-23-14-4-3-13-17(14)22-9-8-20(13)11-15-18-5-10-24-15;3-2(4,5)1(6)7/h5,10,13-14,17H,1-4,6-9,11-12H2;(H,6,7)/t13-,14+,17+;/m0./s1.
What are the key properties of 2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).