N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide

C24H30ClN5O3S — CID 163523864

About N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide

N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide (PubChem CID 163523864) has the molecular formula C24H30ClN5O3S and a molecular weight of 504.06 g/mol. Its IUPAC name is N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide
• PubChem CID: 163523864
• Molecular Formula: C24H30ClN5O3S
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.18
• IUPAC Name: N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide
• SMILES: CSc1ccc(C(=O)Nc2cccnc2C(=O)N/C(N)=C/C=C(\C)Cl)c(OCC(C)(C)CN)c1
• InChI: InChI=1S/C24H30ClN5O3S/c1-15(25)7-10-20(27)30-23(32)21-18(6-5-11-28-21)29-22(31)17-9-8-16(34-4)12-19(17)33-14-24(2,3)13-26/h5-12H,13-14,26-27H2,1-4H3,(H,29,31)(H,30,32)/b15-7+,20-10+
• InChIKey: DNBVGJSPCSTVGU-AJTDRTSHSA-N
• XLogP: 4.09
• TPSA: 132.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide?

The IUPAC name of N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide (CID 163523864) is N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide?

The canonical SMILES for N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide is CSc1ccc(C(=O)Nc2cccnc2C(=O)N/C(N)=C/C=C(\C)Cl)c(OCC(C)(C)CN)c1.

What is the InChIKey of N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide?

The InChIKey is DNBVGJSPCSTVGU-AJTDRTSHSA-N. The full InChI is InChI=1S/C24H30ClN5O3S/c1-15(25)7-10-20(27)30-23(32)21-18(6-5-11-28-21)29-22(31)17-9-8-16(34-4)12-19(17)33-14-24(2,3)13-26/h5-12H,13-14,26-27H2,1-4H3,(H,29,31)(H,30,32)/b15-7+,20-10+.

What are the key properties of N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide?

N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide has a molecular weight of 504.06 g/mol, XLogP of 4.09, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3E)-1-amino-4-chloropenta-1,3-dienyl]-3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfanylbenzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 163523864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).