N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

C30H24N6O2S4 — CID 132606860

About N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (PubChem CID 132606860) has the molecular formula C30H24N6O2S4 and a molecular weight of 628.83 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
• PubChem CID: 132606860
• Molecular Formula: C30H24N6O2S4
• Molecular Weight: 628.83 g/mol
• Exact Mass: 628.08
• IUPAC Name: N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
• SMILES: O=C(NCCc1cscn1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5cscn5)cnc34)cccc2c1
• InChI: InChI=1S/C30H24N6O2S4/c37-29(31-9-7-23-15-39-17-35-23)21-11-19-3-1-5-25(27(19)33-13-21)41-42-26-6-2-4-20-12-22(14-34-28(20)26)30(38)32-10-8-24-16-40-18-36-24/h1-6,11-18H,7-10H2,(H,31,37)(H,32,38)
• InChIKey: CWHNKHSPEJRZIR-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.83
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?

The IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (CID 132606860) is N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.

What is the SMILES notation for N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?

The canonical SMILES for N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is O=C(NCCc1cscn1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5cscn5)cnc34)cccc2c1.

What is the InChIKey of N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?

The InChIKey is CWHNKHSPEJRZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O2S4/c37-29(31-9-7-23-15-39-17-35-23)21-11-19-3-1-5-25(27(19)33-13-21)41-42-26-6-2-4-20-12-22(14-34-28(20)26)30(38)32-10-8-24-16-40-18-36-24/h1-6,11-18H,7-10H2,(H,31,37)(H,32,38).

What are the key properties of N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?

N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide has a molecular weight of 628.83 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is sourced from PubChem (CID 132606860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).