2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide

C54H47F3N10O2S5 — CID 142149158

About 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide

2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide (PubChem CID 142149158) has the molecular formula C54H47F3N10O2S5 and a molecular weight of 1085.37 g/mol. Its IUPAC name is 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide
• PubChem CID: 142149158
• Molecular Formula: C54H47F3N10O2S5
• Molecular Weight: 1085.37 g/mol
• Exact Mass: 1084.24
• IUPAC Name: 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide
• SMILES: Cc1ccc(Sc2cnc(Nc3ccc(-c4ccc5nc(C(F)(F)F)cc(SCCNC(=O)c6cc(Sc7cnc(Nc8ccccn8)s7)ccc6C)c5c4)cn3)s2)cc1C(=O)NCCCN(C)c1ccccc1
• InChI: InChI=1S/C54H47F3N10O2S5/c1-33-13-17-38(27-40(33)50(68)59-22-9-24-67(3)37-10-5-4-6-11-37)71-49-32-63-53(74-49)66-47-20-16-36(30-61-47)35-15-19-43-42(26-35)44(29-45(64-43)54(55,56)57)70-25-23-60-51(69)41-28-39(18-14-34(41)2)72-48-31-62-52(73-48)65-46-12-7-8-21-58-46/h4-8,10-21,26-32H,9,22-25H2,1-3H3,(H,59,68)(H,60,69)(H,58,62,65)(H,61,63,66)
• InChIKey: FNIXJJGEAXJAFW-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 149.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.37
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide?

The IUPAC name of 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide (CID 142149158) is 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide.

What is the SMILES notation for 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide?

The canonical SMILES for 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide is Cc1ccc(Sc2cnc(Nc3ccc(-c4ccc5nc(C(F)(F)F)cc(SCCNC(=O)c6cc(Sc7cnc(Nc8ccccn8)s7)ccc6C)c5c4)cn3)s2)cc1C(=O)NCCCN(C)c1ccccc1.

What is the InChIKey of 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide?

The InChIKey is FNIXJJGEAXJAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47F3N10O2S5/c1-33-13-17-38(27-40(33)50(68)59-22-9-24-67(3)37-10-5-4-6-11-37)71-49-32-63-53(74-49)66-47-20-16-36(30-61-47)35-15-19-43-42(26-35)44(29-45(64-43)54(55,56)57)70-25-23-60-51(69)41-28-39(18-14-34(41)2)72-48-31-62-52(73-48)65-46-12-7-8-21-58-46/h4-8,10-21,26-32H,9,22-25H2,1-3H3,(H,59,68)(H,60,69)(H,58,62,65)(H,61,63,66).

What are the key properties of 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide?

2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide has a molecular weight of 1085.37 g/mol, XLogP of 13.81, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-(N-methylanilino)propyl]-5-[[2-[[5-[4-[2-[[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]amino]ethylsulfanyl]-2-(trifluoromethyl)quinolin-6-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzamide is sourced from PubChem (CID 142149158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).