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

C28H29N3O4S — CID 26168120

IUPAC4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C28H29N3O4S/c32-26(21-11-15-25(16-12-21)35-20-19-34-24-7-3-1-4-8-24)30-28(36)29-23-13-9-22(10-14-23)27(33)31-17-5-2-6-18-31/h1,3-4,7-16H,2,5-6,17-20H2,(H2,29,30,32,36)
InChIKeyBTQASBFZZDKEDN-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.90
Rot. Bonds8

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

4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 26168120) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID26168120
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C28H29N3O4S/c32-26(21-11-15-25(16-12-21)35-20-19-34-24-7-3-1-4-8-24)30-28(36)29-23-13-9-22(10-14-23)27(33)31-17-5-2-6-18-31/h1,3-4,7-16H,2,5-6,17-20H2,(H2,29,30,32,36)
InChIKeyBTQASBFZZDKEDN-UHFFFAOYSA-N
XLogP4.90
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.90
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]-2-(2-phenoxyethoxy)benzamide
CID 17199366
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17199401
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953019
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17199402
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972
N-[4-(2-phenoxyethoxy)phenyl]-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834026
N-[4-(piperidine-1-carbonyl)phenyl]-4-propoxybenzamide
CID 26167540
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
2-(2-ethoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168152

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 26168120) is 4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is BTQASBFZZDKEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c32-26(21-11-15-25(16-12-21)35-20-19-34-24-7-3-1-4-8-24)30-28(36)29-23-13-9-22(10-14-23)27(33)31-17-5-2-6-18-31/h1,3-4,7-16H,2,5-6,17-20H2,(H2,29,30,32,36).
What are the key properties of 4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 503.62 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 26168120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).