2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole

C18H15ClN4OS2 — CID 9458917

IUPAC2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(SCc3nc4ccccc4c(C)c3Cl)o2)cs1
InChIInChI=1S/C18H15ClN4OS2/c1-10-13-5-3-4-6-14(13)21-15(17(10)19)9-26-18-23-22-16(24-18)7-12-8-25-11(2)20-12/h3-6,8H,7,9H2,1-2H3
InChIKeyJGPSDSJDSHNHPU-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.23
Rot. Bonds5

About 2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole

2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole (PubChem CID 9458917) has the molecular formula C18H15ClN4OS2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
PubChem CID9458917
Molecular FormulaC18H15ClN4OS2
Molecular Weight402.93 g/mol
Exact Mass402.04
IUPAC Name2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(SCc3nc4ccccc4c(C)c3Cl)o2)cs1
InChIInChI=1S/C18H15ClN4OS2/c1-10-13-5-3-4-6-14(13)21-15(17(10)19)9-26-18-23-22-16(24-18)7-12-8-25-11(2)20-12/h3-6,8H,7,9H2,1-2H3
InChIKeyJGPSDSJDSHNHPU-UHFFFAOYSA-N
XLogP5.23
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 7810645
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7810373
1-(3-methyl-1-benzofuran-2-yl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17448748
2-(9H-fluoren-9-ylsulfanyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 7810525
N'-[2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 7810350
N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 29432768
N-methyl-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7810425
1-(4-methylphenyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 31801924
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 52709513
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 37286339
N-(2,3-dimethylphenyl)-N-[4-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31996019
2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 71905203

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole (CID 9458917) is 2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole is Cc1nc(Cc2nnc(SCc3nc4ccccc4c(C)c3Cl)o2)cs1.
What is the InChIKey of 2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is JGPSDSJDSHNHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS2/c1-10-13-5-3-4-6-14(13)21-15(17(10)19)9-26-18-23-22-16(24-18)7-12-8-25-11(2)20-12/h3-6,8H,7,9H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 402.93 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 9458917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).