4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide

C22H26N4O3S — CID 90685898

IUPAC4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(C)CCNc2nc(Cc3cccc(OC)c3)ns2)cc1
InChIInChI=1S/C22H26N4O3S/c1-15(24-21(27)17-7-9-18(28-2)10-8-17)11-12-23-22-25-20(26-30-22)14-16-5-4-6-19(13-16)29-3/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyRWXRKCJNFGXNPG-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.77
Rot. Bonds10

About 4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide

4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide (PubChem CID 90685898) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide
PubChem CID90685898
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(C)CCNc2nc(Cc3cccc(OC)c3)ns2)cc1
InChIInChI=1S/C22H26N4O3S/c1-15(24-21(27)17-7-9-18(28-2)10-8-17)11-12-23-22-25-20(26-30-22)14-16-5-4-6-19(13-16)29-3/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyRWXRKCJNFGXNPG-UHFFFAOYSA-N
XLogP3.77
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide
CID 90724902
4-methoxy-N-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]benzenesulfonamide
CID 59362047
N-ethyl-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65269206
3-[(3-methoxyphenyl)methyl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
CID 70975219
4-methoxy-N-[1-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]pentan-3-yl]benzamide
CID 90971103
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-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65268124
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide
CID 5205456
2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide
CID 4016816
N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 5116608
N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
CID 90991156
2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide
CID 4221297

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide (CID 90685898) is 4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide is COc1ccc(C(=O)NC(C)CCNc2nc(Cc3cccc(OC)c3)ns2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide?
The InChIKey is RWXRKCJNFGXNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15(24-21(27)17-7-9-18(28-2)10-8-17)11-12-23-22-25-20(26-30-22)14-16-5-4-6-19(13-16)29-3/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of 4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide?
4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide has a molecular weight of 426.54 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 90685898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).