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

C17H21N3O2S — CID 97366028

IUPAC(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1ccc(CO[C@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)nc1
InChIInChI=1S/C17H21N3O2S/c1-2-6-18-13(3-1)12-22-15-5-4-14-17(15)21-9-8-20(14)11-16-19-7-10-23-16/h1-3,6-7,10,14-15,17H,4-5,8-9,11-12H2/t14-,15-,17+/m0/s1
InChIKeyNXTOVHIYMBEMIO-YQQAZPJKSA-N
MW331.44 g/mol
LogP2.49
Rot. Bonds5

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

(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97366028) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97366028
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1ccc(CO[C@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)nc1
InChIInChI=1S/C17H21N3O2S/c1-2-6-18-13(3-1)12-22-15-5-4-14-17(15)21-9-8-20(14)11-16-19-7-10-23-16/h1-3,6-7,10,14-15,17H,4-5,8-9,11-12H2/t14-,15-,17+/m0/s1
InChIKeyNXTOVHIYMBEMIO-YQQAZPJKSA-N
XLogP2.49
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97366028) is (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1ccc(CO[C@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)nc1.
What is the InChIKey of (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is NXTOVHIYMBEMIO-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-6-18-13(3-1)12-22-15-5-4-14-17(15)21-9-8-20(14)11-16-19-7-10-23-16/h1-3,6-7,10,14-15,17H,4-5,8-9,11-12H2/t14-,15-,17+/m0/s1.
What are the key properties of (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 331.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97366028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).