N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide

C20H26N2O4S — CID 46943919

IUPACN-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide
SMILESCOCCNC(=O)C1CCCN(C(=O)c2cc(-c3cccs3)oc2C)CC1
InChIInChI=1S/C20H26N2O4S/c1-14-16(13-17(26-14)18-6-4-12-27-18)20(24)22-9-3-5-15(7-10-22)19(23)21-8-11-25-2/h4,6,12-13,15H,3,5,7-11H2,1-2H3,(H,21,23)
InChIKeyZGOLHDPKORHYHQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.32
Rot. Bonds6

About N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide

N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide (PubChem CID 46943919) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide
PubChem CID46943919
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide
SMILESCOCCNC(=O)C1CCCN(C(=O)c2cc(-c3cccs3)oc2C)CC1
InChIInChI=1S/C20H26N2O4S/c1-14-16(13-17(26-14)18-6-4-12-27-18)20(24)22-9-3-5-15(7-10-22)19(23)21-8-11-25-2/h4,6,12-13,15H,3,5,7-11H2,1-2H3,(H,21,23)
InChIKeyZGOLHDPKORHYHQ-UHFFFAOYSA-N
XLogP3.32
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide (CID 46943919) is N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide is COCCNC(=O)C1CCCN(C(=O)c2cc(-c3cccs3)oc2C)CC1.
What is the InChIKey of N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide?
The InChIKey is ZGOLHDPKORHYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-14-16(13-17(26-14)18-6-4-12-27-18)20(24)22-9-3-5-15(7-10-22)19(23)21-8-11-25-2/h4,6,12-13,15H,3,5,7-11H2,1-2H3,(H,21,23).
What are the key properties of N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide?
N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-(2-methyl-5-thiophen-2-ylfuran-3-carbonyl)azepane-4-carboxamide is sourced from PubChem (CID 46943919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).