N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide

C22H24N4O4S — CID 4288706

IUPACN-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
SMILESCOc1ccc(C(=O)CSc2nnc(CCC(=O)Nc3ccccc3OC)n2C)cc1
InChIInChI=1S/C22H24N4O4S/c1-26-20(12-13-21(28)23-17-6-4-5-7-19(17)30-3)24-25-22(26)31-14-18(27)15-8-10-16(29-2)11-9-15/h4-11H,12-14H2,1-3H3,(H,23,28)
InChIKeyVQELELCLTRXELS-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.38
Rot. Bonds10

About N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide

N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 4288706) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
PubChem CID4288706
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
SMILESCOc1ccc(C(=O)CSc2nnc(CCC(=O)Nc3ccccc3OC)n2C)cc1
InChIInChI=1S/C22H24N4O4S/c1-26-20(12-13-21(28)23-17-6-4-5-7-19(17)30-3)24-25-22(26)31-14-18(27)15-8-10-16(29-2)11-9-15/h4-11H,12-14H2,1-3H3,(H,23,28)
InChIKeyVQELELCLTRXELS-UHFFFAOYSA-N
XLogP3.38
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3254695
3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide
CID 3919948
N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126177527
N-(4-fluorophenyl)-3-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
CID 4561006
1-(4-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2975711
N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 5233802
2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3985166
2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 4602172
3-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3346978
N-(4-chlorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4679213
N-(4-methoxyphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 4203727
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17305511

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide (CID 4288706) is N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide is COc1ccc(C(=O)CSc2nnc(CCC(=O)Nc3ccccc3OC)n2C)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is VQELELCLTRXELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-26-20(12-13-21(28)23-17-6-4-5-7-19(17)30-3)24-25-22(26)31-14-18(27)15-8-10-16(29-2)11-9-15/h4-11H,12-14H2,1-3H3,(H,23,28).
What are the key properties of N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide?
N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 440.53 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 4288706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).