N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

C28H20N6O2S4 — CID 126599619

IUPACN-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5nccs5)cnc34)cccc2c1
InChIInChI=1S/C28H20N6O2S4/c35-27(33-15-23-29-7-9-37-23)19-11-17-3-1-5-21(25(17)31-13-19)39-40-22-6-2-4-18-12-20(14-32-26(18)22)28(36)34-16-24-30-8-10-38-24/h1-14H,15-16H2,(H,33,35)(H,34,36)
InChIKeyGAKYIVFGFVBUQD-UHFFFAOYSA-N
MW600.78 g/mol
LogP6.36
Rot. Bonds9

About N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (PubChem CID 126599619) has the molecular formula C28H20N6O2S4 and a molecular weight of 600.78 g/mol. Its IUPAC name is N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
PubChem CID126599619
Molecular FormulaC28H20N6O2S4
Molecular Weight600.78 g/mol
Exact Mass600.05
IUPAC NameN-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5nccs5)cnc34)cccc2c1
InChIInChI=1S/C28H20N6O2S4/c35-27(33-15-23-29-7-9-37-23)19-11-17-3-1-5-21(25(17)31-13-19)39-40-22-6-2-4-18-12-20(14-32-26(18)22)28(36)34-16-24-30-8-10-38-24/h1-14H,15-16H2,(H,33,35)(H,34,36)
InChIKeyGAKYIVFGFVBUQD-UHFFFAOYSA-N
XLogP6.36
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (CID 126599619) is N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is O=C(NCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5nccs5)cnc34)cccc2c1.
What is the InChIKey of N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The InChIKey is GAKYIVFGFVBUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O2S4/c35-27(33-15-23-29-7-9-37-23)19-11-17-3-1-5-21(25(17)31-13-19)39-40-22-6-2-4-18-12-20(14-32-26(18)22)28(36)34-16-24-30-8-10-38-24/h1-14H,15-16H2,(H,33,35)(H,34,36).
What are the key properties of N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide has a molecular weight of 600.78 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is sourced from PubChem (CID 126599619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).