N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide

C46H58N8O2S6 — CID 87969149

About N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide

N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 87969149) has the molecular formula C46H58N8O2S6 and a molecular weight of 947.43 g/mol. Its IUPAC name is N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

• Compound Name: N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide
• PubChem CID: 87969149
• Molecular Formula: C46H58N8O2S6
• Molecular Weight: 947.43 g/mol
• Exact Mass: 946.30
• IUPAC Name: N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide
• SMILES: CN(C)c1ccc(/N=C(\N)c2cccs2)cc1CNC(=O)CCCCC1CCSS1.N/C(=N\c1ccc(-n2cccc2)c(CNC(=O)CCCCC2CCSS2)c1)c1cccs1
• InChI: InChI=1S/C24H28N4OS3.C22H30N4OS3/c25-24(22-7-5-14-30-22)27-19-9-10-21(28-12-3-4-13-28)18(16-19)17-26-23(29)8-2-1-6-20-11-15-31-32-20;1-26(2)19-10-9-17(25-22(23)20-7-5-12-28-20)14-16(19)15-24-21(27)8-4-3-6-18-11-13-29-30-18/h3-5,7,9-10,12-14,16,20H,1-2,6,8,11,15,17H2,(H2,25,27)(H,26,29);5,7,9-10,12,14,18H,3-4,6,8,11,13,15H2,1-2H3,(H2,23,25)(H,24,27)
• InChIKey: NZYQOCIGSGGYGL-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 143.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.43
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide?

The IUPAC name of N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide (CID 87969149) is N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide.

What is the SMILES notation for N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide?

The canonical SMILES for N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide is CN(C)c1ccc(/N=C(\N)c2cccs2)cc1CNC(=O)CCCCC1CCSS1.N/C(=N\c1ccc(-n2cccc2)c(CNC(=O)CCCCC2CCSS2)c1)c1cccs1.

What is the InChIKey of N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide?

The InChIKey is NZYQOCIGSGGYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS3.C22H30N4OS3/c25-24(22-7-5-14-30-22)27-19-9-10-21(28-12-3-4-13-28)18(16-19)17-26-23(29)8-2-1-6-20-11-15-31-32-20;1-26(2)19-10-9-17(25-22(23)20-7-5-12-28-20)14-16(19)15-24-21(27)8-4-3-6-18-11-13-29-30-18/h3-5,7,9-10,12-14,16,20H,1-2,6,8,11,15,17H2,(H2,25,27)(H,26,29);5,7,9-10,12,14,18H,3-4,6,8,11,13,15H2,1-2H3,(H2,23,25)(H,24,27).

What are the key properties of N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide?

N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 947.43 g/mol, XLogP of 11.09, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-(dimethylamino)phenyl]methyl]-5-(dithiolan-3-yl)pentanamide;N-[[5-[[amino(thiophen-2-yl)methylidene]amino]-2-pyrrol-1-ylphenyl]methyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 87969149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).