2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole

C22H23N3O3S2 — CID 121069941

IUPAC2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
SMILESCOc1ccccc1-c1nnc(C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)s1
InChIInChI=1S/C22H23N3O3S2/c1-28-20-10-6-5-9-19(20)22-24-23-21(29-22)18-11-14-25(15-12-18)30(26,27)16-13-17-7-3-2-4-8-17/h2-10,13,16,18H,11-12,14-15H2,1H3/b16-13+
InChIKeySQOHMUQBOJYQDO-DTQAZKPQSA-N
MW441.58 g/mol
LogP4.39
Rot. Bonds6

About 2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole

2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole (PubChem CID 121069941) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
PubChem CID121069941
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
SMILESCOc1ccccc1-c1nnc(C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)s1
InChIInChI=1S/C22H23N3O3S2/c1-28-20-10-6-5-9-19(20)22-24-23-21(29-22)18-11-14-25(15-12-18)30(26,27)16-13-17-7-3-2-4-8-17/h2-10,13,16,18H,11-12,14-15H2,1H3/b16-13+
InChIKeySQOHMUQBOJYQDO-DTQAZKPQSA-N
XLogP4.39
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole (CID 121069941) is 2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole is COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)s1.
What is the InChIKey of 2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
The InChIKey is SQOHMUQBOJYQDO-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-28-20-10-6-5-9-19(20)22-24-23-21(29-22)18-11-14-25(15-12-18)30(26,27)16-13-17-7-3-2-4-8-17/h2-10,13,16,18H,11-12,14-15H2,1H3/b16-13+.
What are the key properties of 2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole?
2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole has a molecular weight of 441.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 121069941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).