3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C24H29N3O5S — CID 17179785

IUPAC3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H29N3O5S/c1-15-9-11-27(12-10-15)23(29)16-5-7-18(8-6-16)25-24(33)26-22(28)17-13-19(30-2)21(32-4)20(14-17)31-3/h5-8,13-15H,9-12H2,1-4H3,(H2,25,26,28,33)
InChIKeyWVJPPQVTIUKAJE-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.71
Rot. Bonds6

About 3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17179785) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17179785
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H29N3O5S/c1-15-9-11-27(12-10-15)23(29)16-5-7-18(8-6-16)25-24(33)26-22(28)17-13-19(30-2)21(32-4)20(14-17)31-3/h5-8,13-15H,9-12H2,1-4H3,(H2,25,26,28,33)
InChIKeyWVJPPQVTIUKAJE-UHFFFAOYSA-N
XLogP3.71
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847
3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791483
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 17179803
2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179770
3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43886905
3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158599
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17179834
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 28637844
N-[4-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 2973116

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 17179785) is 3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WVJPPQVTIUKAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-15-9-11-27(12-10-15)23(29)16-5-7-18(8-6-16)25-24(33)26-22(28)17-13-19(30-2)21(32-4)20(14-17)31-3/h5-8,13-15H,9-12H2,1-4H3,(H2,25,26,28,33).
What are the key properties of 3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 471.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17179785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).