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

C21H29F6N3O6S — CID 127022673

IUPAC(4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)n1
InChIInChI=1S/C17H27N3O2S.2C2HF3O2/c1-2-7-19(6-1)8-10-21-15-4-3-14-17(15)22-11-9-20(14)13-16-18-5-12-23-16;2*3-2(4,5)1(6)7/h5,12,14-15,17H,1-4,6-11,13H2;2*(H,6,7)/t14-,15+,17+;;/m0../s1
InChIKeyIHJZUCIYRSLOSW-QYXRNAIZSA-N
MW565.53 g/mol
LogP3.25
Rot. Bonds6

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

(4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022673) has the molecular formula C21H29F6N3O6S and a molecular weight of 565.53 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022673
Molecular FormulaC21H29F6N3O6S
Molecular Weight565.53 g/mol
Exact Mass565.17
IUPAC Name(4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)n1
InChIInChI=1S/C17H27N3O2S.2C2HF3O2/c1-2-7-19(6-1)8-10-21-15-4-3-14-17(15)22-11-9-20(14)13-16-18-5-12-23-16;2*3-2(4,5)1(6)7/h5,12,14-15,17H,1-4,6-11,13H2;2*(H,6,7)/t14-,15+,17+;;/m0../s1
InChIKeyIHJZUCIYRSLOSW-QYXRNAIZSA-N
XLogP3.25
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127022673) is (4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)n1.
What is the InChIKey of (4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IHJZUCIYRSLOSW-QYXRNAIZSA-N. The full InChI is InChI=1S/C17H27N3O2S.2C2HF3O2/c1-2-7-19(6-1)8-10-21-15-4-3-14-17(15)22-11-9-20(14)13-16-18-5-12-23-16;2*3-2(4,5)1(6)7/h5,12,14-15,17H,1-4,6-11,13H2;2*(H,6,7)/t14-,15+,17+;;/m0../s1.
What are the key properties of (4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).