N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide

C22H26N4O3S — CID 5192697

IUPACN-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide
SMILESCOc1cccc(Cc2nsc(Oc3cc(C(=O)NCCN(C)C)ccc3C)n2)c1
InChIInChI=1S/C22H26N4O3S/c1-15-8-9-17(21(27)23-10-11-26(2)3)14-19(15)29-22-24-20(25-30-22)13-16-6-5-7-18(12-16)28-4/h5-9,12,14H,10-11,13H2,1-4H3,(H,23,27)
InChIKeyLZZWGZWYHUDRTP-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.53
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide

N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide (PubChem CID 5192697) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide
PubChem CID5192697
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide
SMILESCOc1cccc(Cc2nsc(Oc3cc(C(=O)NCCN(C)C)ccc3C)n2)c1
InChIInChI=1S/C22H26N4O3S/c1-15-8-9-17(21(27)23-10-11-26(2)3)14-19(15)29-22-24-20(25-30-22)13-16-6-5-7-18(12-16)28-4/h5-9,12,14H,10-11,13H2,1-4H3,(H,23,27)
InChIKeyLZZWGZWYHUDRTP-UHFFFAOYSA-N
XLogP3.53
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide
CID 5205456
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7218605
N-(2-methoxyethyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 4036618
1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
CID 4004500
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-(3,3-diphenylpropyl)-4-methylbenzamide
CID 42665067
4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3924257
1-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperidine-4-carboxamide
CID 3542410
(2,6-dimethylmorpholin-4-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]methanone
CID 5153170
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(pyridin-4-ylmethyl)benzamide
CID 3903388
4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 42776709
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide
CID 3264990
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide
CID 7418854

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide (CID 5192697) is N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide is COc1cccc(Cc2nsc(Oc3cc(C(=O)NCCN(C)C)ccc3C)n2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide?
The InChIKey is LZZWGZWYHUDRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-8-9-17(21(27)23-10-11-26(2)3)14-19(15)29-22-24-20(25-30-22)13-16-6-5-7-18(12-16)28-4/h5-9,12,14H,10-11,13H2,1-4H3,(H,23,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide?
N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide has a molecular weight of 426.54 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide is sourced from PubChem (CID 5192697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).