N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide

C25H26N4OS — CID 177019310

About N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide

N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide (PubChem CID 177019310) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
• PubChem CID: 177019310
• Molecular Formula: C25H26N4OS
• Molecular Weight: 430.58 g/mol
• Exact Mass: 430.18
• IUPAC Name: N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
• SMILES: CSc1cc(C(=O)NCc2cc(-c3cccc(/C(N)=C/C=C\N)c3)ccn2)ccc1C
• InChI: InChI=1S/C25H26N4OS/c1-17-8-9-21(15-24(17)31-2)25(30)29-16-22-14-19(10-12-28-22)18-5-3-6-20(13-18)23(27)7-4-11-26/h3-15H,16,26-27H2,1-2H3,(H,29,30)/b11-4-,23-7-
• InChIKey: HIDDNAGVUYCPMR-INJZNEMESA-N
• XLogP: 4.48
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?

The IUPAC name of N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide (CID 177019310) is N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide.

What is the SMILES notation for N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?

The canonical SMILES for N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide is CSc1cc(C(=O)NCc2cc(-c3cccc(/C(N)=C/C=C\N)c3)ccn2)ccc1C.

What is the InChIKey of N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?

The InChIKey is HIDDNAGVUYCPMR-INJZNEMESA-N. The full InChI is InChI=1S/C25H26N4OS/c1-17-8-9-21(15-24(17)31-2)25(30)29-16-22-14-19(10-12-28-22)18-5-3-6-20(13-18)23(27)7-4-11-26/h3-15H,16,26-27H2,1-2H3,(H,29,30)/b11-4-,23-7-.

What are the key properties of N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?

N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide has a molecular weight of 430.58 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide is sourced from PubChem (CID 177019310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).