2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

C23H19N5OS2 — CID 46531370

IUPAC2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nc(C)c(-c2nnc(SCc3cn(-c4ccccc4)nc3-c3ccccc3)o2)s1
InChIInChI=1S/C23H19N5OS2/c1-15-21(31-16(2)24-15)22-25-26-23(29-22)30-14-18-13-28(19-11-7-4-8-12-19)27-20(18)17-9-5-3-6-10-17/h3-13H,14H2,1-2H3
InChIKeyIPQRLURHOWRWGP-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.95
Rot. Bonds6

About 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 46531370) has the molecular formula C23H19N5OS2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID46531370
Molecular FormulaC23H19N5OS2
Molecular Weight445.57 g/mol
Exact Mass445.10
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nc(C)c(-c2nnc(SCc3cn(-c4ccccc4)nc3-c3ccccc3)o2)s1
InChIInChI=1S/C23H19N5OS2/c1-15-21(31-16(2)24-15)22-25-26-23(29-22)30-14-18-13-28(19-11-7-4-8-12-19)27-20(18)17-9-5-3-6-10-17/h3-13H,14H2,1-2H3
InChIKeyIPQRLURHOWRWGP-UHFFFAOYSA-N
XLogP5.95
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 24652971
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-(imidazo[1,2-a]pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 71852391
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 55546866
N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 46543156
2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 24652952
5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-phenyltetrazole
CID 7695789
3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 18140999
6-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 46531172
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 31536512
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 43054338
1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 24669933
N-[1-(2-chlorophenyl)ethyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24652924

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 46531370) is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole is Cc1nc(C)c(-c2nnc(SCc3cn(-c4ccccc4)nc3-c3ccccc3)o2)s1.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is IPQRLURHOWRWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS2/c1-15-21(31-16(2)24-15)22-25-26-23(29-22)30-14-18-13-28(19-11-7-4-8-12-19)27-20(18)17-9-5-3-6-10-17/h3-13H,14H2,1-2H3.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 445.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46531370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).