(4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C14H21NO2S — CID 97380458

IUPAC(4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(C)s1
InChIInChI=1S/C14H21NO2S/c1-10-3-4-11(18-10)9-15-7-8-17-14-12(15)5-6-13(14)16-2/h3-4,12-14H,5-9H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyKQWWXAYANNAFOW-BFHYXJOUSA-N
MW267.39 g/mol
LogP2.43
Rot. Bonds3

About (4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380458) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380458
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(C)s1
InChIInChI=1S/C14H21NO2S/c1-10-3-4-11(18-10)9-15-7-8-17-14-12(15)5-6-13(14)16-2/h3-4,12-14H,5-9H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyKQWWXAYANNAFOW-BFHYXJOUSA-N
XLogP2.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-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,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380458) is (4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(C)s1.
What is the InChIKey of (4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is KQWWXAYANNAFOW-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-3-4-11(18-10)9-15-7-8-17-14-12(15)5-6-13(14)16-2/h3-4,12-14H,5-9H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 267.39 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).