2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

C13H19N3OS — CID 5338377

IUPAC2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESO=C(CN1CCCCCC1)N/N=C/c1cccs1
InChIInChI=1S/C13H19N3OS/c17-13(11-16-7-3-1-2-4-8-16)15-14-10-12-6-5-9-18-12/h5-6,9-10H,1-4,7-8,11H2,(H,15,17)/b14-10+
InChIKeyAZFFWLMSBICRDG-GXDHUFHOSA-N
MW265.38 g/mol
LogP2.07
Rot. Bonds4

About 2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (PubChem CID 5338377) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
PubChem CID5338377
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESO=C(CN1CCCCCC1)N/N=C/c1cccs1
InChIInChI=1S/C13H19N3OS/c17-13(11-16-7-3-1-2-4-8-16)15-14-10-12-6-5-9-18-12/h5-6,9-10H,1-4,7-8,11H2,(H,15,17)/b14-10+
InChIKeyAZFFWLMSBICRDG-GXDHUFHOSA-N
XLogP2.07
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (CID 5338377) is 2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is O=C(CN1CCCCCC1)N/N=C/c1cccs1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The InChIKey is AZFFWLMSBICRDG-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H19N3OS/c17-13(11-16-7-3-1-2-4-8-16)15-14-10-12-6-5-9-18-12/h5-6,9-10H,1-4,7-8,11H2,(H,15,17)/b14-10+.
What are the key properties of 2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide has a molecular weight of 265.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 5338377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).