N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide

C22H26N2O3S — CID 4953016

IUPACN-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)N1CCCCCC1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C22H26N2O3S/c25-21(23-22(28)24-14-6-1-2-7-15-24)18-10-12-20(13-11-18)27-17-16-26-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-17H2,(H,23,25,28)
InChIKeyZSOBHKRAAWZVQW-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.04
Rot. Bonds6

About N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide

N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide (PubChem CID 4953016) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
PubChem CID4953016
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)N1CCCCCC1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C22H26N2O3S/c25-21(23-22(28)24-14-6-1-2-7-15-24)18-10-12-20(13-11-18)27-17-16-26-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-17H2,(H,23,25,28)
InChIKeyZSOBHKRAAWZVQW-UHFFFAOYSA-N
XLogP4.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874
N-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
CID 4949027
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168120
4-phenyl-N-(piperidine-1-carbothioyl)benzamide
CID 932770
4-phenoxy-N-(piperidine-1-carbothioyl)butanamide
CID 19188329
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
N-(2,3-dihydroindole-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953015
N-(morpholine-4-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955233

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide (CID 4953016) is N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide is O=C(NC(=S)N1CCCCCC1)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide?
The InChIKey is ZSOBHKRAAWZVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-21(23-22(28)24-14-6-1-2-7-15-24)18-10-12-20(13-11-18)27-17-16-26-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-17H2,(H,23,25,28).
What are the key properties of N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide?
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide has a molecular weight of 398.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4953016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).