4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C24H28N6O2S — CID 46293526

IUPAC4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCSc1cccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C24H28N6O2S/c1-15-22(16(2)30(4)29-15)14-25-24(27-20-7-6-8-21(13-20)33-5)28-23(32)18-9-11-19(12-10-18)26-17(3)31/h6-13H,14H2,1-5H3,(H,26,31)(H2,25,27,28,32)
InChIKeySQWJRZYFRGJCNL-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.12
Rot. Bonds6

About 4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293526) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293526
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCSc1cccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C24H28N6O2S/c1-15-22(16(2)30(4)29-15)14-25-24(27-20-7-6-8-21(13-20)33-5)28-23(32)18-9-11-19(12-10-18)26-17(3)31/h6-13H,14H2,1-5H3,(H,26,31)(H2,25,27,28,32)
InChIKeySQWJRZYFRGJCNL-UHFFFAOYSA-N
XLogP4.12
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293529
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293527
3,4-difluoro-N-[N-(3-methylsulfanylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294695
4-tert-butyl-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293340
3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293386
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methylbenzamide
CID 46293722
4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293353
N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293613
N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293459
3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293545
2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293626
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293077

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293526) is 4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is CSc1cccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of 4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is SQWJRZYFRGJCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-15-22(16(2)30(4)29-15)14-25-24(27-20-7-6-8-21(13-20)33-5)28-23(32)18-9-11-19(12-10-18)26-17(3)31/h6-13H,14H2,1-5H3,(H,26,31)(H2,25,27,28,32).
What are the key properties of 4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 464.60 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).