2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C24H22N4O4S — CID 121069896

IUPAC2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1ccccc1-c1nnc(C2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)s1
InChIInChI=1S/C24H22N4O4S/c1-32-19-9-5-4-8-18(19)22-26-25-21(33-22)15-10-12-27(13-11-15)20(29)14-28-23(30)16-6-2-3-7-17(16)24(28)31/h2-9,15H,10-14H2,1H3
InChIKeyXUOIHNXFQZENES-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.22
Rot. Bonds5

About 2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 121069896) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID121069896
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1ccccc1-c1nnc(C2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)s1
InChIInChI=1S/C24H22N4O4S/c1-32-19-9-5-4-8-18(19)22-26-25-21(33-22)15-10-12-27(13-11-15)20(29)14-28-23(30)16-6-2-3-7-17(16)24(28)31/h2-9,15H,10-14H2,1H3
InChIKeyXUOIHNXFQZENES-UHFFFAOYSA-N
XLogP3.22
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 121069896) is 2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is COc1ccccc1-c1nnc(C2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)s1.
What is the InChIKey of 2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is XUOIHNXFQZENES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-32-19-9-5-4-8-18(19)22-26-25-21(33-22)15-10-12-27(13-11-15)20(29)14-28-23(30)16-6-2-3-7-17(16)24(28)31/h2-9,15H,10-14H2,1H3.
What are the key properties of 2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 462.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 121069896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).