2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide

C28H22F3N5OS3 — CID 20635278

About 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide

2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide (PubChem CID 20635278) has the molecular formula C28H22F3N5OS3 and a molecular weight of 597.71 g/mol. Its IUPAC name is 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide
• PubChem CID: 20635278
• Molecular Formula: C28H22F3N5OS3
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.09
• IUPAC Name: 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide
• SMILES: Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12
• InChI: InChI=1S/C28H22F3N5OS3/c1-17-9-10-18(39-25-16-34-27(40-25)36-24-8-4-5-11-32-24)14-20(17)26(37)33-12-13-38-22-15-23(28(29,30)31)35-21-7-3-2-6-19(21)22/h2-11,14-16H,12-13H2,1H3,(H,33,37)(H,32,34,36)
• InChIKey: MBAPIYUHBSKCSK-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide?

The IUPAC name of 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide (CID 20635278) is 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide.

What is the SMILES notation for 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide?

The canonical SMILES for 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide is Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12.

What is the InChIKey of 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide?

The InChIKey is MBAPIYUHBSKCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5OS3/c1-17-9-10-18(39-25-16-34-27(40-25)36-24-8-4-5-11-32-24)14-20(17)26(37)33-12-13-38-22-15-23(28(29,30)31)35-21-7-3-2-6-19(21)22/h2-11,14-16H,12-13H2,1H3,(H,33,37)(H,32,34,36).

What are the key properties of 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide?

2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide has a molecular weight of 597.71 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide is sourced from PubChem (CID 20635278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).