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

C19H27F3N2O5S — CID 155833822

IUPAC(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-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](OCC4CCOCC4)CC[C@@H]32)n1
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-2-15(22-12-13-3-7-20-8-4-13)17-14(1)19(6-9-21-17)11-16-18-5-10-23-16;3-2(4,5)1(6)7/h5,10,13-15,17H,1-4,6-9,11-12H2;(H,6,7)/t14-,15+,17+;/m0./s1
InChIKeyDRSRWWOKEYIMEB-FFMLRVAQSA-N
MW452.50 g/mol
LogP2.95
Rot. Bonds5

About (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-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 155833822) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-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 CID155833822
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC Name(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-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](OCC4CCOCC4)CC[C@@H]32)n1
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-2-15(22-12-13-3-7-20-8-4-13)17-14(1)19(6-9-21-17)11-16-18-5-10-23-16;3-2(4,5)1(6)7/h5,10,13-15,17H,1-4,6-9,11-12H2;(H,6,7)/t14-,15+,17+;/m0./s1
InChIKeyDRSRWWOKEYIMEB-FFMLRVAQSA-N
XLogP2.95
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-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 155833822) is (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-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](OCC4CCOCC4)CC[C@@H]32)n1.
What is the InChIKey of (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-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 DRSRWWOKEYIMEB-FFMLRVAQSA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-2-15(22-12-13-3-7-20-8-4-13)17-14(1)19(6-9-21-17)11-16-18-5-10-23-16;3-2(4,5)1(6)7/h5,10,13-15,17H,1-4,6-9,11-12H2;(H,6,7)/t14-,15+,17+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-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 452.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-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 155833822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).