N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide

C18H25N3O2S — CID 51100780

IUPACN-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
SMILESC=CCSCC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H25N3O2S/c1-2-13-24-14-17(22)19-15-7-9-16(10-8-15)20-18(23)21-11-5-3-4-6-12-21/h2,7-10H,1,3-6,11-14H2,(H,19,22)(H,20,23)
InChIKeySDTYFRQZKJFBOF-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.95
Rot. Bonds6

About N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide

N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide (PubChem CID 51100780) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
PubChem CID51100780
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
SMILESC=CCSCC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H25N3O2S/c1-2-13-24-14-17(22)19-15-7-9-16(10-8-15)20-18(23)21-11-5-3-4-6-12-21/h2,7-10H,1,3-6,11-14H2,(H,19,22)(H,20,23)
InChIKeySDTYFRQZKJFBOF-UHFFFAOYSA-N
XLogP3.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
CID 60608362
N-[4-(prop-2-enylsulfamoyl)phenyl]piperidine-1-carboxamide
CID 2990833
N-[4-(3-oxobutanoylamino)phenyl]piperidine-1-carboxamide
CID 110178664
N-phenyl-4-[(2-prop-2-enylsulfanylacetyl)amino]piperidine-1-carboxamide
CID 51088852
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
N-(4-bromophenyl)-2-[(2-prop-2-enylsulfanylacetyl)amino]acetamide
CID 47309436
N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
CID 108991070
N-[4-(2-hydroxyethyl)phenyl]azepane-1-carboxamide
CID 79152025
N-(4-sulfamoylphenyl)azocane-1-carboxamide
CID 17414007
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carboxamide
CID 6460433
N-[4-[[2-(2-methoxyethylamino)acetyl]amino]phenyl]azepane-1-carboxamide
CID 119761543

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide (CID 51100780) is N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide is C=CCSCC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide?
The InChIKey is SDTYFRQZKJFBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-13-24-14-17(22)19-15-7-9-16(10-8-15)20-18(23)21-11-5-3-4-6-12-21/h2,7-10H,1,3-6,11-14H2,(H,19,22)(H,20,23).
What are the key properties of N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide?
N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 51100780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).