N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide

C25H31N3O4S — CID 17199402

IUPACN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C25H31N3O4S/c1-2-31-16-17-32-22-9-7-8-20(18-22)23(29)27-25(33)26-21-12-10-19(11-13-21)24(30)28-14-5-3-4-6-15-28/h7-13,18H,2-6,14-17H2,1H3,(H2,26,27,29,33)
InChIKeyQIKISFPJJZSWTE-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.24
Rot. Bonds8

About N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide

N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide (PubChem CID 17199402) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
PubChem CID17199402
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C25H31N3O4S/c1-2-31-16-17-32-22-9-7-8-20(18-22)23(29)27-25(33)26-21-12-10-19(11-13-21)24(30)28-14-5-3-4-6-15-28/h7-13,18H,2-6,14-17H2,1H3,(H2,26,27,29,33)
InChIKeyQIKISFPJJZSWTE-UHFFFAOYSA-N
XLogP4.24
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.24
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

N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17199401
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
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
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140065
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-ethoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196395
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17334282
3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334277
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139843
3-bromo-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791692

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide (CID 17199402) is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The InChIKey is QIKISFPJJZSWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-2-31-16-17-32-22-9-7-8-20(18-22)23(29)27-25(33)26-21-12-10-19(11-13-21)24(30)28-14-5-3-4-6-15-28/h7-13,18H,2-6,14-17H2,1H3,(H2,26,27,29,33).
What are the key properties of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide has a molecular weight of 469.61 g/mol, XLogP of 4.24, 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]-3-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17199402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).