4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C24H28N4O4S — CID 3574581

IUPAC4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCCOc1ccccc1OC
InChIInChI=1S/C24H28N4O4S/c1-4-15-28-22(13-14-25-23(29)18-9-11-19(30-2)12-10-18)26-27-24(28)33-17-16-32-21-8-6-5-7-20(21)31-3/h4-12H,1,13-17H2,2-3H3,(H,25,29)
InChIKeyYEGYGFWYJOSMDH-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.62
Rot. Bonds13

About 4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3574581) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID3574581
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCCOc1ccccc1OC
InChIInChI=1S/C24H28N4O4S/c1-4-15-28-22(13-14-25-23(29)18-9-11-19(30-2)12-10-18)26-27-24(28)33-17-16-32-21-8-6-5-7-20(21)31-3/h4-12H,1,13-17H2,2-3H3,(H,25,29)
InChIKeyYEGYGFWYJOSMDH-UHFFFAOYSA-N
XLogP3.62
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3454743
4-fluoro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2978660
N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2212766
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4033593
4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 66521796
4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3532273
2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 3990387
N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 4020088
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 3288014
N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126348803
N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 2213074
4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2980089

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3574581) is 4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCCOc1ccccc1OC.
What is the InChIKey of 4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is YEGYGFWYJOSMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-4-15-28-22(13-14-25-23(29)18-9-11-19(30-2)12-10-18)26-27-24(28)33-17-16-32-21-8-6-5-7-20(21)31-3/h4-12H,1,13-17H2,2-3H3,(H,25,29).
What are the key properties of 4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 468.58 g/mol, XLogP of 3.62, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3574581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).