2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide

C34H36N4O2S — CID 146320680

IUPAC2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide
SMILESCCCN(Cc1ccccc1)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2ccccc2C(=O)NSC2CC2)n1
InChIInChI=1S/C34H36N4O2S/c1-3-19-38(23-26-9-5-4-6-10-26)32-22-27(35-33(39)20-25-15-13-24(2)14-16-25)21-31(36-32)29-11-7-8-12-30(29)34(40)37-41-28-17-18-28/h4-16,21-22,28H,3,17-20,23H2,1-2H3,(H,37,40)(H,35,36,39)
InChIKeyCGBHHLFUNFLRRV-UHFFFAOYSA-N
MW564.76 g/mol
LogP7.20
Rot. Bonds12

About 2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide

2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide (PubChem CID 146320680) has the molecular formula C34H36N4O2S and a molecular weight of 564.76 g/mol. Its IUPAC name is 2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide.

Molecular Properties

Compound Name2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide
PubChem CID146320680
Molecular FormulaC34H36N4O2S
Molecular Weight564.76 g/mol
Exact Mass564.26
IUPAC Name2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide
SMILESCCCN(Cc1ccccc1)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2ccccc2C(=O)NSC2CC2)n1
InChIInChI=1S/C34H36N4O2S/c1-3-19-38(23-26-9-5-4-6-10-26)32-22-27(35-33(39)20-25-15-13-24(2)14-16-25)21-31(36-32)29-11-7-8-12-30(29)34(40)37-41-28-17-18-28/h4-16,21-22,28H,3,17-20,23H2,1-2H3,(H,37,40)(H,35,36,39)
InChIKeyCGBHHLFUNFLRRV-UHFFFAOYSA-N
XLogP7.20
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium
CID 153397341
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide
CID 162468454
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylphenyl)acetamide
CID 146310815
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-morpholin-4-ylacetamide
CID 162468447
1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea
CID 162468395
N-[4-[[benzyl(propyl)amino]methyl]phenyl]-2-phenylacetamide
CID 166633000
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide
CID 162468411
2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid
CID 146310695
2-(N-benzylanilino)-N-(4-methylphenyl)acetamide
CID 109007221
1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea
CID 146320746
N-[2-(diethylamino)-4-methylquinolin-6-yl]-2-(4-methylphenyl)acetamide
CID 122174559
6-[benzyl(ethyl)amino]-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109370607

Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide?
The IUPAC name of 2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide (CID 146320680) is 2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide.
What is the SMILES notation for 2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide?
The canonical SMILES for 2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide is CCCN(Cc1ccccc1)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2ccccc2C(=O)NSC2CC2)n1.
What is the InChIKey of 2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide?
The InChIKey is CGBHHLFUNFLRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O2S/c1-3-19-38(23-26-9-5-4-6-10-26)32-22-27(35-33(39)20-25-15-13-24(2)14-16-25)21-31(36-32)29-11-7-8-12-30(29)34(40)37-41-28-17-18-28/h4-16,21-22,28H,3,17-20,23H2,1-2H3,(H,37,40)(H,35,36,39).
What are the key properties of 2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide?
2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide has a molecular weight of 564.76 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide is sourced from PubChem (CID 146320680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).