N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H24N4O3S — CID 2528866

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(C)n2-c2ccccc2)cc1OC
InChIInChI=1S/C21H24N4O3S/c1-15-23-24-21(25(15)17-7-5-4-6-8-17)29-14-20(26)22-12-11-16-9-10-18(27-2)19(13-16)28-3/h4-10,13H,11-12,14H2,1-3H3,(H,22,26)
InChIKeyOLANWXUZHFIDML-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.04
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2528866) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2528866
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(C)n2-c2ccccc2)cc1OC
InChIInChI=1S/C21H24N4O3S/c1-15-23-24-21(25(15)17-7-5-4-6-8-17)29-14-20(26)22-12-11-16-9-10-18(27-2)19(13-16)28-3/h4-10,13H,11-12,14H2,1-3H3,(H,22,26)
InChIKeyOLANWXUZHFIDML-UHFFFAOYSA-N
XLogP3.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013989
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1039844
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 3976453
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500733
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7042763
2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1451170
N-[2-(2-methoxyphenyl)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338621
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42493426
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135648213
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28921955
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 1199092
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 42734596

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2528866) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(C)n2-c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OLANWXUZHFIDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15-23-24-21(25(15)17-7-5-4-6-8-17)29-14-20(26)22-12-11-16-9-10-18(27-2)19(13-16)28-3/h4-10,13H,11-12,14H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2528866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).