1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione

C22H22N2O4S — CID 141296498

IUPAC1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione
SMILESCOc1ccc(C(=O)CC(CC(=O)c2ccc(OC)cc2)c2snnc2C)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-22(29-24-23-14)17(12-20(25)15-4-8-18(27-2)9-5-15)13-21(26)16-6-10-19(28-3)11-7-16/h4-11,17H,12-13H2,1-3H3
InChIKeyJJSKAINRKMGWGS-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.49
Rot. Bonds9

About 1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione

1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione (PubChem CID 141296498) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione
PubChem CID141296498
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione
SMILESCOc1ccc(C(=O)CC(CC(=O)c2ccc(OC)cc2)c2snnc2C)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-22(29-24-23-14)17(12-20(25)15-4-8-18(27-2)9-5-15)13-21(26)16-6-10-19(28-3)11-7-16/h4-11,17H,12-13H2,1-3H3
InChIKeyJJSKAINRKMGWGS-UHFFFAOYSA-N
XLogP4.49
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-(4-methoxyphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
CID 56681844
[4-(4-Fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate
CID 9192505
(3-Fluoro-4-methoxyphenyl){1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-3-yl}methanone
CID 56880745
(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 95561370
(3-fluoro-4-methoxyphenyl)-[(3R)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 95561371
(4-Ethylthiadiazol-5-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103397233
(2-Fluoro-4-methoxyphenyl)-(4-methylthiadiazol-5-yl)methanone
CID 103397252
(4-Tert-butylthiadiazol-5-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103397286
2-(3-Fluoro-4-methoxyphenyl)-1-(4-propylthiadiazol-5-yl)ethanone
CID 105085996
2-(3-Fluoro-4-methoxyphenyl)-1-(4-methylthiadiazol-5-yl)ethanone
CID 105086010
1-(4-Tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 105086014
2-(3-Fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
CID 105086096

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione?
The IUPAC name of 1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione (CID 141296498) is 1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione.
What is the SMILES notation for 1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione?
The canonical SMILES for 1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione is COc1ccc(C(=O)CC(CC(=O)c2ccc(OC)cc2)c2snnc2C)cc1.
What is the InChIKey of 1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione?
The InChIKey is JJSKAINRKMGWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-22(29-24-23-14)17(12-20(25)15-4-8-18(27-2)9-5-15)13-21(26)16-6-10-19(28-3)11-7-16/h4-11,17H,12-13H2,1-3H3.
What are the key properties of 1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione?
1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione has a molecular weight of 410.50 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione is sourced from PubChem (CID 141296498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).