2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole

C21H26N4O4S — CID 92598889

IUPAC2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole
SMILESCOc1cc(CN2CCC(c3nnc(-c4scnc4C)o3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H26N4O4S/c1-13-19(30-12-22-13)21-24-23-20(29-21)15-5-7-25(8-6-15)11-14-9-16(26-2)18(28-4)17(10-14)27-3/h9-10,12,15H,5-8,11H2,1-4H3
InChIKeyIJYWCKMLEWAKSV-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.91
Rot. Bonds7

About 2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole

2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole (PubChem CID 92598889) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole
PubChem CID92598889
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole
SMILESCOc1cc(CN2CCC(c3nnc(-c4scnc4C)o3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H26N4O4S/c1-13-19(30-12-22-13)21-24-23-20(29-21)15-5-7-25(8-6-15)11-14-9-16(26-2)18(28-4)17(10-14)27-3/h9-10,12,15H,5-8,11H2,1-4H3
InChIKeyIJYWCKMLEWAKSV-UHFFFAOYSA-N
XLogP3.91
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(4-Methoxyphenyl)methyl]-4-[5-(4-methyl-1,3-thiazol-5-YL)-1,3,4-oxadiazol-2-YL]piperidine
CID 92598894
(4-Cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 59337735
[4-(Azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 59337960
[4-Methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 59338359
2-[[2-(4-Ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 16254051
(4-Methylpiperazin-1-yl)[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 29112011
2-[[2-(3,4-Dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 31459882
1,4-Dioxa-8-azaspiro[4.5]dec-8-yl[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 42535305
(4-Ethylpiperazin-1-yl)[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 42570431
1-{[4-Methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]carbonyl}piperidine-4-carboxamide
CID 42580978
Ethyl 4-{[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]carbonyl}piperazine-1-carboxylate
CID 42581984
1-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43047071

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole (CID 92598889) is 2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole is COc1cc(CN2CCC(c3nnc(-c4scnc4C)o3)CC2)cc(OC)c1OC.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The InChIKey is IJYWCKMLEWAKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-13-19(30-12-22-13)21-24-23-20(29-21)15-5-7-25(8-6-15)11-14-9-16(26-2)18(28-4)17(10-14)27-3/h9-10,12,15H,5-8,11H2,1-4H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole?
2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole has a molecular weight of 430.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 92598889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).