4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

C21H20F5N4O2S+ — CID 163680645

About 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (PubChem CID 163680645) has the molecular formula C21H20F5N4O2S+ and a molecular weight of 487.47 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
• PubChem CID: 163680645
• Molecular Formula: C21H20F5N4O2S+
• Molecular Weight: 487.47 g/mol
• Exact Mass: 487.12
• IUPAC Name: 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
• SMILES: CC1CN(Cc2ccc3c(-c4c[nH+]c(C(F)F)s4)cc(C(N)=O)nc3c2)CC(C(F)(F)F)O1
• InChI: InChI=1S/C21H19F5N4O2S/c1-10-7-30(9-17(32-10)21(24,25)26)8-11-2-3-12-13(16-6-28-20(33-16)18(22)23)5-15(19(27)31)29-14(12)4-11/h2-6,10,17-18H,7-9H2,1H3,(H2,27,31)/p+1
• InChIKey: JKNMYUFQPZICNE-UHFFFAOYSA-O
• XLogP: 3.97
• TPSA: 82.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?

The IUPAC name of 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (CID 163680645) is 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.

What is the SMILES notation for 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?

The canonical SMILES for 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is CC1CN(Cc2ccc3c(-c4c[nH+]c(C(F)F)s4)cc(C(N)=O)nc3c2)CC(C(F)(F)F)O1.

What is the InChIKey of 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?

The InChIKey is JKNMYUFQPZICNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19F5N4O2S/c1-10-7-30(9-17(32-10)21(24,25)26)8-11-2-3-12-13(16-6-28-20(33-16)18(22)23)5-15(19(27)31)29-14(12)4-11/h2-6,10,17-18H,7-9H2,1H3,(H2,27,31)/p+1.

What are the key properties of 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?

4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide has a molecular weight of 487.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)-1,3-thiazol-3-ium-5-yl]-7-[[2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 163680645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).