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

C29H31N3O4S — CID 17199366

IUPACN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C29H31N3O4S/c33-27(25-12-6-7-13-26(25)36-21-20-35-24-10-4-3-5-11-24)31-29(37)30-23-16-14-22(15-17-23)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)
InChIKeyYHYVTYPTSBCVOU-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.29
Rot. Bonds8

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

N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (PubChem CID 17199366) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
PubChem CID17199366
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C29H31N3O4S/c33-27(25-12-6-7-13-26(25)36-21-20-35-24-10-4-3-5-11-24)31-29(37)30-23-16-14-22(15-17-23)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)
InChIKeyYHYVTYPTSBCVOU-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-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168120
2-(2-ethoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168152
2-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168076
2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4954618
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954562
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17199401
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17179834
azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954316
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17199402

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (CID 17199366) is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is O=C(NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccccc1OCCOc1ccccc1.
What is the InChIKey of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The InChIKey is YHYVTYPTSBCVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c33-27(25-12-6-7-13-26(25)36-21-20-35-24-10-4-3-5-11-24)31-29(37)30-23-16-14-22(15-17-23)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-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(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-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 17199366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).