5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C30H33N7OS — CID 171066075

About 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066075) has the molecular formula C30H33N7OS and a molecular weight of 539.71 g/mol. Its IUPAC name is 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 171066075
• Molecular Formula: C30H33N7OS
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.25
• IUPAC Name: 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: CN(CCCCNCc1ncc(-c2ccccc2)s1)CCNc1nc2cc(C(N)=O)ccc2c2cnccc12
• InChI: InChI=1S/C30H33N7OS/c1-37(15-6-5-12-32-20-28-35-19-27(39-28)21-7-3-2-4-8-21)16-14-34-30-24-11-13-33-18-25(24)23-10-9-22(29(31)38)17-26(23)36-30/h2-4,7-11,13,17-19,32H,5-6,12,14-16,20H2,1H3,(H2,31,38)(H,34,36)
• InChIKey: AFSPXWIAOKQFQH-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 109.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066075) is 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

What is the SMILES notation for 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The canonical SMILES for 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is CN(CCCCNCc1ncc(-c2ccccc2)s1)CCNc1nc2cc(C(N)=O)ccc2c2cnccc12.

What is the InChIKey of 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The InChIKey is AFSPXWIAOKQFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7OS/c1-37(15-6-5-12-32-20-28-35-19-27(39-28)21-7-3-2-4-8-21)16-14-34-30-24-11-13-33-18-25(24)23-10-9-22(29(31)38)17-26(23)36-30/h2-4,7-11,13,17-19,32H,5-6,12,14-16,20H2,1H3,(H2,31,38)(H,34,36).

What are the key properties of 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).