2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide

C16H24N2O2S — CID 100892321

IUPAC2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide
SMILESCCc1ccc(CNC(=O)CN2CCO[C@H]3CCC[C@H]32)s1
InChIInChI=1S/C16H24N2O2S/c1-2-12-6-7-13(21-12)10-17-16(19)11-18-8-9-20-15-5-3-4-14(15)18/h6-7,14-15H,2-5,8-11H2,1H3,(H,17,19)/t14-,15+/m1/s1
InChIKeyTXEZUVRLPRDIKO-CABCVRRESA-N
MW308.45 g/mol
LogP2.18
Rot. Bonds5

About 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide

2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide (PubChem CID 100892321) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide
PubChem CID100892321
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide
SMILESCCc1ccc(CNC(=O)CN2CCO[C@H]3CCC[C@H]32)s1
InChIInChI=1S/C16H24N2O2S/c1-2-12-6-7-13(21-12)10-17-16(19)11-18-8-9-20-15-5-3-4-14(15)18/h6-7,14-15H,2-5,8-11H2,1H3,(H,17,19)/t14-,15+/m1/s1
InChIKeyTXEZUVRLPRDIKO-CABCVRRESA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide (CID 100892321) is 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide is CCc1ccc(CNC(=O)CN2CCO[C@H]3CCC[C@H]32)s1.
What is the InChIKey of 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide?
The InChIKey is TXEZUVRLPRDIKO-CABCVRRESA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-12-6-7-13(21-12)10-17-16(19)11-18-8-9-20-15-5-3-4-14(15)18/h6-7,14-15H,2-5,8-11H2,1H3,(H,17,19)/t14-,15+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide?
2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide has a molecular weight of 308.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-ethylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 100892321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).