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

C24H24N4O3S — CID 55908058

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3n2)cc1OC
InChIInChI=1S/C24H24N4O3S/c1-24(2,3)22-27-28-23(32-22)26-21(29)16-13-18(25-17-9-7-6-8-15(16)17)14-10-11-19(30-4)20(12-14)31-5/h6-13H,1-5H3,(H,26,28,29)
InChIKeyREYQPSHHKLMXAA-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.32
Rot. Bonds5

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

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 55908058) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
PubChem CID55908058
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3n2)cc1OC
InChIInChI=1S/C24H24N4O3S/c1-24(2,3)22-27-28-23(32-22)26-21(29)16-13-18(25-17-9-7-6-8-15(16)17)14-10-11-19(30-4)20(12-14)31-5/h6-13H,1-5H3,(H,26,28,29)
InChIKeyREYQPSHHKLMXAA-UHFFFAOYSA-N
XLogP5.32
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 16551290
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
2-(3,4-dimethoxyphenyl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 3253298
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2162604
N-(3-carbamoylthiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2108810
2-(3,4-dimethoxyphenyl)-N'-(3,3-dimethylbutanoyl)quinoline-4-carbohydrazide
CID 55376531
N-(4-carbamoyl-3-methylphenyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 56516872
2-(3,4-dimethoxyphenyl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 4207709
N-(2-chloro-4,6-dimethylphenyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 16550601
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 16547130

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide (CID 55908058) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3n2)cc1OC.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is REYQPSHHKLMXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-24(2,3)22-27-28-23(32-22)26-21(29)16-13-18(25-17-9-7-6-8-15(16)17)14-10-11-19(30-4)20(12-14)31-5/h6-13H,1-5H3,(H,26,28,29).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 55908058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).