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

C29H31N7OS — CID 171066521

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

5-[2-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066521) has the molecular formula C29H31N7OS and a molecular weight of 525.68 g/mol. Its IUPAC name is 5-[2-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 171066521
• Molecular Formula: C29H31N7OS
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.23
• IUPAC Name: 5-[2-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1ncc(-c3ccccc3)s1)c1ccncc12
• InChI: InChI=1S/C29H31N7OS/c30-28(37)21-8-9-22-24-17-33-13-10-23(24)29(36-25(22)16-21)34-15-14-31-11-4-5-12-32-19-27-35-18-26(38-27)20-6-2-1-3-7-20/h1-3,6-10,13,16-18,31-32H,4-5,11-12,14-15,19H2,(H2,30,37)(H,34,36)
• InChIKey: WTEXMPZOWGHUTE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 117.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
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-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066521) is 5-[2-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[2-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1ncc(-c3ccccc3)s1)c1ccncc12.

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

The InChIKey is WTEXMPZOWGHUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7OS/c30-28(37)21-8-9-22-24-17-33-13-10-23(24)29(36-25(22)16-21)34-15-14-31-11-4-5-12-32-19-27-35-18-26(38-27)20-6-2-1-3-7-20/h1-3,6-10,13,16-18,31-32H,4-5,11-12,14-15,19H2,(H2,30,37)(H,34,36).

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

5-[2-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 4.58, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).