N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide

C22H20N4O3S — CID 93242399

IUPACN-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide
SMILESCOc1cccc(CCc2nnc(NC(=O)c3cccc4c(=O)cc(C)[nH]c34)s2)c1
InChIInChI=1S/C22H20N4O3S/c1-13-11-18(27)16-7-4-8-17(20(16)23-13)21(28)24-22-26-25-19(30-22)10-9-14-5-3-6-15(12-14)29-2/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)(H,24,26,28)
InChIKeyMKNJKXOUCZPVFW-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.73
Rot. Bonds6

About N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide

N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide (PubChem CID 93242399) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide
PubChem CID93242399
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide
SMILESCOc1cccc(CCc2nnc(NC(=O)c3cccc4c(=O)cc(C)[nH]c34)s2)c1
InChIInChI=1S/C22H20N4O3S/c1-13-11-18(27)16-7-4-8-17(20(16)23-13)21(28)24-22-26-25-19(30-22)10-9-14-5-3-6-15(12-14)29-2/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)(H,24,26,28)
InChIKeyMKNJKXOUCZPVFW-UHFFFAOYSA-N
XLogP3.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 90165530
N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 46980724
[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine
CID 95459878
6-methoxy-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-quinoline-3-carboxamide
CID 43831767
2-bromo-N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-methoxybenzamide
CID 26197074
2-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]ethanamine
CID 95469549
2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193614
2,5-dichloro-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193292
2-bromo-N-[5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805522
N-[2-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193199
2,5-dimethoxy-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 51176076
2-hydroxy-5-methoxy-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide?
The IUPAC name of N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide (CID 93242399) is N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide.
What is the SMILES notation for N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide?
The canonical SMILES for N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide is COc1cccc(CCc2nnc(NC(=O)c3cccc4c(=O)cc(C)[nH]c34)s2)c1.
What is the InChIKey of N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide?
The InChIKey is MKNJKXOUCZPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-13-11-18(27)16-7-4-8-17(20(16)23-13)21(28)24-22-26-25-19(30-22)10-9-14-5-3-6-15(12-14)29-2/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)(H,24,26,28).
What are the key properties of N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide?
N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide is sourced from PubChem (CID 93242399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).