N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

C29H31N3O4S — CID 4953102

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C29H31N3O4S/c33-27(22-14-16-24(17-15-22)36-21-20-35-23-10-4-3-5-11-23)31-29(37)30-26-13-7-6-12-25(26)28(34)32-18-8-1-2-9-19-32/h3-7,10-17H,1-2,8-9,18-21H2,(H2,30,31,33,37)
InChIKeyJQKXMCZJQGEUBT-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.29
Rot. Bonds8

About N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 4953102) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID4953102
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C29H31N3O4S/c33-27(22-14-16-24(17-15-22)36-21-20-35-23-10-4-3-5-11-23)31-29(37)30-26-13-7-6-12-25(26)28(34)32-18-8-1-2-9-19-32/h3-7,10-17H,1-2,8-9,18-21H2,(H2,30,31,33,37)
InChIKeyJQKXMCZJQGEUBT-UHFFFAOYSA-N
XLogP5.29
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168120
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17112986
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17199366
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496
N-(2-hydroxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17351324

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 4953102) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is O=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is JQKXMCZJQGEUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c33-27(22-14-16-24(17-15-22)36-21-20-35-23-10-4-3-5-11-23)31-29(37)30-26-13-7-6-12-25(26)28(34)32-18-8-1-2-9-19-32/h3-7,10-17H,1-2,8-9,18-21H2,(H2,30,31,33,37).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 517.65 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4953102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).