1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine

C22H29N5O3S3 — CID 70543267

About 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine

1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine (PubChem CID 70543267) has the molecular formula C22H29N5O3S3 and a molecular weight of 507.71 g/mol. Its IUPAC name is 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine
• PubChem CID: 70543267
• Molecular Formula: C22H29N5O3S3
• Molecular Weight: 507.71 g/mol
• Exact Mass: 507.14
• IUPAC Name: 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine
• SMILES: Cc1ccc(S(=O)(=O)C=C(NCCCSc2ncco2)NCCSCc2nc[nH]c2C)cc1
• InChI: InChI=1S/C22H29N5O3S3/c1-17-4-6-19(7-5-17)33(28,29)15-21(23-8-3-12-32-22-25-9-11-30-22)24-10-13-31-14-20-18(2)26-16-27-20/h4-7,9,11,15-16,23-24H,3,8,10,12-14H2,1-2H3,(H,26,27)
• InChIKey: VJMPYERJIZTIKD-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 112.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.71
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine?

The IUPAC name of 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine (CID 70543267) is 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine.

What is the SMILES notation for 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine?

The canonical SMILES for 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine is Cc1ccc(S(=O)(=O)C=C(NCCCSc2ncco2)NCCSCc2nc[nH]c2C)cc1.

What is the InChIKey of 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine?

The InChIKey is VJMPYERJIZTIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S3/c1-17-4-6-19(7-5-17)33(28,29)15-21(23-8-3-12-32-22-25-9-11-30-22)24-10-13-31-14-20-18(2)26-16-27-20/h4-7,9,11,15-16,23-24H,3,8,10,12-14H2,1-2H3,(H,26,27).

What are the key properties of 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine?

1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine has a molecular weight of 507.71 g/mol, XLogP of 3.88, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine is sourced from PubChem (CID 70543267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).