N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide

C16H26N2O2S — CID 22586918

IUPACN-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide
SMILESCCOCCCNC(=O)N1CCCCCC1c1cccs1
InChIInChI=1S/C16H26N2O2S/c1-2-20-12-7-10-17-16(19)18-11-5-3-4-8-14(18)15-9-6-13-21-15/h6,9,13-14H,2-5,7-8,10-12H2,1H3,(H,17,19)
InChIKeyHKKQOXLAJUBZLG-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.80
Rot. Bonds6

About N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide

N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide (PubChem CID 22586918) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide
PubChem CID22586918
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide
SMILESCCOCCCNC(=O)N1CCCCCC1c1cccs1
InChIInChI=1S/C16H26N2O2S/c1-2-20-12-7-10-17-16(19)18-11-5-3-4-8-14(18)15-9-6-13-21-15/h6,9,13-14H,2-5,7-8,10-12H2,1H3,(H,17,19)
InChIKeyHKKQOXLAJUBZLG-UHFFFAOYSA-N
XLogP3.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide (CID 22586918) is N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide is CCOCCCNC(=O)N1CCCCCC1c1cccs1.
What is the InChIKey of N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide?
The InChIKey is HKKQOXLAJUBZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-2-20-12-7-10-17-16(19)18-11-5-3-4-8-14(18)15-9-6-13-21-15/h6,9,13-14H,2-5,7-8,10-12H2,1H3,(H,17,19).
What are the key properties of N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide?
N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide has a molecular weight of 310.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide is sourced from PubChem (CID 22586918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).