(4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O6S — CID 127021343

IUPAC(4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2CCO[C@H]3[C@@H](OCc4ccccn4)CC[C@@H]32)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-11-18-19-16(23-11)20-8-9-21-15-13(20)5-6-14(15)22-10-12-4-2-3-7-17-12;2*3-2(4,5)1(6)7/h2-4,7,13-15H,5-6,8-10H2,1H3;2*(H,6,7)/t13-,14-,15+;;/m0../s1
InChIKeyQYSLWLDNCHRUCJ-DPJDSMRSSA-N
MW560.47 g/mol
LogP3.46
Rot. Bonds4

About (4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021343) has the molecular formula C20H22F6N4O6S and a molecular weight of 560.47 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021343
Molecular FormulaC20H22F6N4O6S
Molecular Weight560.47 g/mol
Exact Mass560.12
IUPAC Name(4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2CCO[C@H]3[C@@H](OCc4ccccn4)CC[C@@H]32)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-11-18-19-16(23-11)20-8-9-21-15-13(20)5-6-14(15)22-10-12-4-2-3-7-17-12;2*3-2(4,5)1(6)7/h2-4,7,13-15H,5-6,8-10H2,1H3;2*(H,6,7)/t13-,14-,15+;;/m0../s1
InChIKeyQYSLWLDNCHRUCJ-DPJDSMRSSA-N
XLogP3.46
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-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,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127021343) is (4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-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,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cc1nnc(N2CCO[C@H]3[C@@H](OCc4ccccn4)CC[C@@H]32)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QYSLWLDNCHRUCJ-DPJDSMRSSA-N. The full InChI is InChI=1S/C16H20N4O2S.2C2HF3O2/c1-11-18-19-16(23-11)20-8-9-21-15-13(20)5-6-14(15)22-10-12-4-2-3-7-17-12;2*3-2(4,5)1(6)7/h2-4,7,13-15H,5-6,8-10H2,1H3;2*(H,6,7)/t13-,14-,15+;;/m0../s1.
What are the key properties of (4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).