3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide

C22H20N4O5S — CID 39041216

IUPAC3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nc(C)c(-c3nc(-c4ccccc4)no3)s2)cc(OC)c1OC
InChIInChI=1S/C22H20N4O5S/c1-12-18(21-24-19(26-31-21)13-8-6-5-7-9-13)32-22(23-12)25-20(27)14-10-15(28-2)17(30-4)16(11-14)29-3/h5-11H,1-4H3,(H,23,25,27)
InChIKeyYTVRJHJWJIQQJH-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.45
Rot. Bonds7

About 3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide

3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 39041216) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID39041216
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nc(C)c(-c3nc(-c4ccccc4)no3)s2)cc(OC)c1OC
InChIInChI=1S/C22H20N4O5S/c1-12-18(21-24-19(26-31-21)13-8-6-5-7-9-13)32-22(23-12)25-20(27)14-10-15(28-2)17(30-4)16(11-14)29-3/h5-11H,1-4H3,(H,23,25,27)
InChIKeyYTVRJHJWJIQQJH-UHFFFAOYSA-N
XLogP4.45
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 39040541
5-(4-methylphenyl)-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 39041608
N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 39040887
N-[5-(3,4-dimethylphenyl)-4-phenyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 999954
N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 39042983
4-fluoro-N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 39042536
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 39350111
(3-phenyl-1,2,4-oxadiazol-5-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 127036065
N-[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 46265245
N-[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 50754591
3-(4-methylphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083479
3,5-diacetamido-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)benzamide
CID 37200709

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide (CID 39041216) is 3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide is COc1cc(C(=O)Nc2nc(C)c(-c3nc(-c4ccccc4)no3)s2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is YTVRJHJWJIQQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-12-18(21-24-19(26-31-21)13-8-6-5-7-9-13)32-22(23-12)25-20(27)14-10-15(28-2)17(30-4)16(11-14)29-3/h5-11H,1-4H3,(H,23,25,27).
What are the key properties of 3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide?
3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 452.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 39041216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).