(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C18H22N2O2S — CID 97388089

IUPAC(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cncc(CO[C@H]2CC[C@H]3[C@@H]2OCCN3Cc2ccsc2)c1
InChIInChI=1S/C18H22N2O2S/c1-2-14(10-19-6-1)12-22-17-4-3-16-18(17)21-8-7-20(16)11-15-5-9-23-13-15/h1-2,5-6,9-10,13,16-18H,3-4,7-8,11-12H2/t16-,17-,18-/m0/s1
InChIKeyAKALTYJEWUODLN-BZSNNMDCSA-N
MW330.45 g/mol
LogP3.09
Rot. Bonds5

About (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97388089) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97388089
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cncc(CO[C@H]2CC[C@H]3[C@@H]2OCCN3Cc2ccsc2)c1
InChIInChI=1S/C18H22N2O2S/c1-2-14(10-19-6-1)12-22-17-4-3-16-18(17)21-8-7-20(16)11-15-5-9-23-13-15/h1-2,5-6,9-10,13,16-18H,3-4,7-8,11-12H2/t16-,17-,18-/m0/s1
InChIKeyAKALTYJEWUODLN-BZSNNMDCSA-N
XLogP3.09
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(4aR,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788327
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365201
(4aS,7R,7aR)-7-pyridin-3-yloxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365503
(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366008
(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365961
(4aR,7R,7aR)-4-(2-phenylethyl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133141358
(4aS,7R,7aR)-4-(2-methoxyethyl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365562
(4aR,7R,7aR)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788724
(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835033
(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365591
(4aR,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133144872

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97388089) is (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cncc(CO[C@H]2CC[C@H]3[C@@H]2OCCN3Cc2ccsc2)c1.
What is the InChIKey of (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is AKALTYJEWUODLN-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-2-14(10-19-6-1)12-22-17-4-3-16-18(17)21-8-7-20(16)11-15-5-9-23-13-15/h1-2,5-6,9-10,13,16-18H,3-4,7-8,11-12H2/t16-,17-,18-/m0/s1.
What are the key properties of (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 330.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97388089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).