N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C29H24N4O5S — CID 155810737

IUPACN-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(C(C)=O)cc4)o3)c3ccccc3n2)cc1OC
InChIInChI=1S/C29H24N4O5S/c1-17(34)18-8-11-20(12-9-18)30-27(35)16-39-29-33-32-28(38-29)22-15-24(31-23-7-5-4-6-21(22)23)19-10-13-25(36-2)26(14-19)37-3/h4-15H,16H2,1-3H3,(H,30,35)
InChIKeyQPQOCBXYBGKSMG-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.90
Rot. Bonds9

About N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 155810737) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID155810737
Molecular FormulaC29H24N4O5S
Molecular Weight540.60 g/mol
Exact Mass540.15
IUPAC NameN-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(C(C)=O)cc4)o3)c3ccccc3n2)cc1OC
InChIInChI=1S/C29H24N4O5S/c1-17(34)18-8-11-20(12-9-18)30-27(35)16-39-29-33-32-28(38-29)22-15-24(31-23-7-5-4-6-21(22)23)19-10-13-25(36-2)26(14-19)37-3/h4-15H,16H2,1-3H3,(H,30,35)
InChIKeyQPQOCBXYBGKSMG-UHFFFAOYSA-N
XLogP5.90
TPSA116.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 155813710
N-(4-acetylphenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1147332
N-(3,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2701910
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4543473
2-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 2593530
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4274089
N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727356
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 4208499
2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 43952703
N-(4-acetylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644901
4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 135710112
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3900794

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 155810737) is N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(C(C)=O)cc4)o3)c3ccccc3n2)cc1OC.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is QPQOCBXYBGKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-17(34)18-8-11-20(12-9-18)30-27(35)16-39-29-33-32-28(38-29)22-15-24(31-23-7-5-4-6-21(22)23)19-10-13-25(36-2)26(14-19)37-3/h4-15H,16H2,1-3H3,(H,30,35).
What are the key properties of N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 540.60 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 155810737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).