3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C24H28BrN3O4S — CID 17179864

IUPAC3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)cc1Br
InChIInChI=1S/C24H28BrN3O4S/c1-16-9-11-28(12-10-16)23(30)17-3-6-19(7-4-17)26-24(33)27-22(29)18-5-8-21(20(25)15-18)32-14-13-31-2/h3-8,15-16H,9-14H2,1-2H3,(H2,26,27,29,33)
InChIKeyWDKVYPYOJCCJFF-UHFFFAOYSA-N
MW534.48 g/mol
LogP4.47
Rot. Bonds7

About 3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17179864) has the molecular formula C24H28BrN3O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17179864
Molecular FormulaC24H28BrN3O4S
Molecular Weight534.48 g/mol
Exact Mass533.10
IUPAC Name3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)cc1Br
InChIInChI=1S/C24H28BrN3O4S/c1-16-9-11-28(12-10-16)23(30)17-3-6-19(7-4-17)26-24(33)27-22(29)18-5-8-21(20(25)15-18)32-14-13-31-2/h3-8,15-16H,9-14H2,1-2H3,(H2,26,27,29,33)
InChIKeyWDKVYPYOJCCJFF-UHFFFAOYSA-N
XLogP4.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 54.47
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

3-bromo-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 28637814
3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43878252
3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791483
3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179785
5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17179867
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847
3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116440
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17179834
3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 17339658
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
3-bromo-4-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206023
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 17179864) is 3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WDKVYPYOJCCJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4S/c1-16-9-11-28(12-10-16)23(30)17-3-6-19(7-4-17)26-24(33)27-22(29)18-5-8-21(20(25)15-18)32-14-13-31-2/h3-8,15-16H,9-14H2,1-2H3,(H2,26,27,29,33).
What are the key properties of 3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 534.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17179864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).