N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid

C28H23F3N4O6S — CID 46238382

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)s2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N4O4S.C2HF3O2/c1-15-8-10-21(34-15)20-14-18(17-6-4-5-7-19(17)27-20)25(31)28-26-30-29-24(35-26)13-16-9-11-22(32-2)23(12-16)33-3;3-2(4,5)1(6)7/h4-12,14H,13H2,1-3H3,(H,28,30,31);(H,6,7)
InChIKeyJJOGLLCWGPZDHV-UHFFFAOYSA-N
MW600.58 g/mol
LogP6.15
Rot. Bonds7

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46238382) has the molecular formula C28H23F3N4O6S and a molecular weight of 600.58 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46238382
Molecular FormulaC28H23F3N4O6S
Molecular Weight600.58 g/mol
Exact Mass600.13
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)s2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N4O4S.C2HF3O2/c1-15-8-10-21(34-15)20-14-18(17-6-4-5-7-19(17)27-20)25(31)28-26-30-29-24(35-26)13-16-9-11-22(32-2)23(12-16)33-3;3-2(4,5)1(6)7/h4-12,14H,13H2,1-3H3,(H,28,30,31);(H,6,7)
InChIKeyJJOGLLCWGPZDHV-UHFFFAOYSA-N
XLogP6.15
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 45489469
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1095334
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 16547328
2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 45489498
2-(5-methylfuran-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 5086616
2-(5-methylfuran-2-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 1229890
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 55908058
N-(3,5-dimethylphenyl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
CID 1222302
methyl 2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]benzoate
CID 1221258
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
N-[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
CID 997168
N-ethoxy-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
CID 18168945

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid (CID 46238382) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(Cc2nnc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)s2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JJOGLLCWGPZDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S.C2HF3O2/c1-15-8-10-21(34-15)20-14-18(17-6-4-5-7-19(17)27-20)25(31)28-26-30-29-24(35-26)13-16-9-11-22(32-2)23(12-16)33-3;3-2(4,5)1(6)7/h4-12,14H,13H2,1-3H3,(H,28,30,31);(H,6,7).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.58 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46238382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).