oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate

C15H21NO4S — CID 90632364

IUPACoxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
SMILESO=C(OC1CCOCC1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C15H21NO4S/c17-15(20-12-4-9-18-10-5-12)16-6-3-14(21-11-7-16)13-2-1-8-19-13/h1-2,8,12,14H,3-7,9-11H2
InChIKeyMEIZPJXIAIQZCL-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.08
Rot. Bonds2

About oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate

oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate (PubChem CID 90632364) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
PubChem CID90632364
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameoxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
SMILESO=C(OC1CCOCC1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C15H21NO4S/c17-15(20-12-4-9-18-10-5-12)16-6-3-14(21-11-7-16)13-2-1-8-19-13/h1-2,8,12,14H,3-7,9-11H2
InChIKeyMEIZPJXIAIQZCL-UHFFFAOYSA-N
XLogP3.08
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate 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 oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate?
The IUPAC name of oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate (CID 90632364) is oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate?
The canonical SMILES for oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate is O=C(OC1CCOCC1)N1CCSC(c2ccco2)CC1.
What is the InChIKey of oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate?
The InChIKey is MEIZPJXIAIQZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-15(20-12-4-9-18-10-5-12)16-6-3-14(21-11-7-16)13-2-1-8-19-13/h1-2,8,12,14H,3-7,9-11H2.
What are the key properties of oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate?
oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 90632364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).