2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone

C23H23N5O2S — CID 110082760

IUPAC2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C)c(CC(=O)N2CCCCC2c2nnc(-c3nccc4ccccc34)o2)s1
InChIInChI=1S/C23H23N5O2S/c1-14-19(31-15(2)25-14)13-20(29)28-12-6-5-9-18(28)22-26-27-23(30-22)21-17-8-4-3-7-16(17)10-11-24-21/h3-4,7-8,10-11,18H,5-6,9,12-13H2,1-2H3
InChIKeyYTDQYVXQCKPOAW-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.65
Rot. Bonds4

About 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone

2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 110082760) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
PubChem CID110082760
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C)c(CC(=O)N2CCCCC2c2nnc(-c3nccc4ccccc34)o2)s1
InChIInChI=1S/C23H23N5O2S/c1-14-19(31-15(2)25-14)13-20(29)28-12-6-5-9-18(28)22-26-27-23(30-22)21-17-8-4-3-7-16(17)10-11-24-21/h3-4,7-8,10-11,18H,5-6,9,12-13H2,1-2H3
InChIKeyYTDQYVXQCKPOAW-UHFFFAOYSA-N
XLogP4.65
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone (CID 110082760) is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone is Cc1nc(C)c(CC(=O)N2CCCCC2c2nnc(-c3nccc4ccccc34)o2)s1.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is YTDQYVXQCKPOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-14-19(31-15(2)25-14)13-20(29)28-12-6-5-9-18(28)22-26-27-23(30-22)21-17-8-4-3-7-16(17)10-11-24-21/h3-4,7-8,10-11,18H,5-6,9,12-13H2,1-2H3.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone?
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 433.54 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110082760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).