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

C17H21N3O2S — CID 97366062

IUPAC(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1nc(CN2CCO[C@H]3[C@@H](Oc4ccccn4)CC[C@@H]32)cs1
InChIInChI=1S/C17H21N3O2S/c1-12-19-13(11-23-12)10-20-8-9-21-17-14(20)5-6-15(17)22-16-4-2-3-7-18-16/h2-4,7,11,14-15,17H,5-6,8-10H2,1H3/t14-,15-,17+/m0/s1
InChIKeyUATQWIVCLGPXEP-YQQAZPJKSA-N
MW331.44 g/mol
LogP2.66
Rot. Bonds4

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

(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97366062) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97366062
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1nc(CN2CCO[C@H]3[C@@H](Oc4ccccn4)CC[C@@H]32)cs1
InChIInChI=1S/C17H21N3O2S/c1-12-19-13(11-23-12)10-20-8-9-21-17-14(20)5-6-15(17)22-16-4-2-3-7-18-16/h2-4,7,11,14-15,17H,5-6,8-10H2,1H3/t14-,15-,17+/m0/s1
InChIKeyUATQWIVCLGPXEP-YQQAZPJKSA-N
XLogP2.66
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97366062) is (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cc1nc(CN2CCO[C@H]3[C@@H](Oc4ccccn4)CC[C@@H]32)cs1.
What is the InChIKey of (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is UATQWIVCLGPXEP-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-19-13(11-23-12)10-20-8-9-21-17-14(20)5-6-15(17)22-16-4-2-3-7-18-16/h2-4,7,11,14-15,17H,5-6,8-10H2,1H3/t14-,15-,17+/m0/s1.
What are the key properties of (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 331.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97366062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).