N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C29H24N6O3S2 — CID 2420408

IUPACN-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(-c2cc(-c3nnc(CSc4nnc(NCc5ccccc5)s4)o3)c3ccccc3n2)cc1OC
InChIInChI=1S/C29H24N6O3S2/c1-36-24-13-12-19(14-25(24)37-2)23-15-21(20-10-6-7-11-22(20)31-23)27-33-32-26(38-27)17-39-29-35-34-28(40-29)30-16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,30,34)
InChIKeyLMZWBPYOUBTGLK-UHFFFAOYSA-N
MW568.68 g/mol
LogP6.72
Rot. Bonds10

About N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 2420408) has the molecular formula C29H24N6O3S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID2420408
Molecular FormulaC29H24N6O3S2
Molecular Weight568.68 g/mol
Exact Mass568.14
IUPAC NameN-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(-c2cc(-c3nnc(CSc4nnc(NCc5ccccc5)s4)o3)c3ccccc3n2)cc1OC
InChIInChI=1S/C29H24N6O3S2/c1-36-24-13-12-19(14-25(24)37-2)23-15-21(20-10-6-7-11-22(20)31-23)27-33-32-26(38-27)17-39-29-35-34-28(40-29)30-16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,30,34)
InChIKeyLMZWBPYOUBTGLK-UHFFFAOYSA-N
XLogP6.72
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole
CID 2113079
N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47093988
2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole
CID 2114386
5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 36793751
5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 42021243
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole
CID 92644970
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4828929
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 31529837
N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 155810737

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 2420408) is N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1ccc(-c2cc(-c3nnc(CSc4nnc(NCc5ccccc5)s4)o3)c3ccccc3n2)cc1OC.
What is the InChIKey of N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LMZWBPYOUBTGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3S2/c1-36-24-13-12-19(14-25(24)37-2)23-15-21(20-10-6-7-11-22(20)31-23)27-33-32-26(38-27)17-39-29-35-34-28(40-29)30-16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,30,34).
What are the key properties of N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 568.68 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2420408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).