2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide

C25H26N4O3S — CID 16551290

IUPAC2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)s1
InChIInChI=1S/C25H26N4O3S/c1-5-15(6-2)24-28-29-25(33-24)27-23(30)18-14-20(26-19-10-8-7-9-17(18)19)16-11-12-21(31-3)22(13-16)32-4/h7-15H,5-6H2,1-4H3,(H,27,29,30)
InChIKeyLTBHQKYXASYECN-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.93
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide

2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide (PubChem CID 16551290) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
PubChem CID16551290
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)s1
InChIInChI=1S/C25H26N4O3S/c1-5-15(6-2)24-28-29-25(33-24)27-23(30)18-14-20(26-19-10-8-7-9-17(18)19)16-11-12-21(31-3)22(13-16)32-4/h7-15H,5-6H2,1-4H3,(H,27,29,30)
InChIKeyLTBHQKYXASYECN-UHFFFAOYSA-N
XLogP5.93
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide with MolForge

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Related Compounds

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 55908058
2-(3,4-dimethoxyphenyl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 3253298
2-(3,4-dimethoxyphenyl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 4207709
2-(3,4-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 2161835
2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4557332
ethyl 4-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
CID 4580773
N-(3-carbamoylthiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2108810
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2162604
N-(4-carbamoyl-3-methylphenyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 56516872
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223
2-(3,4-dimethoxyphenyl)-N-octylquinoline-4-carboxamide
CID 3664969
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide (CID 16551290) is 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide is CCC(CC)c1nnc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)s1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is LTBHQKYXASYECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-5-15(6-2)24-28-29-25(33-24)27-23(30)18-14-20(26-19-10-8-7-9-17(18)19)16-11-12-21(31-3)22(13-16)32-4/h7-15H,5-6H2,1-4H3,(H,27,29,30).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide?
2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 16551290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).