N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C21H22N4O3S — CID 55482916

IUPACN-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(Cc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O3S/c1-2-25-19(12-15-6-4-3-5-7-15)23-24-21(25)29-11-10-20(26)22-16-8-9-17-18(13-16)28-14-27-17/h3-9,13H,2,10-12,14H2,1H3,(H,22,26)
InChIKeyGUYZBUXWLSHTCU-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.74
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 55482916) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID55482916
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(Cc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O3S/c1-2-25-19(12-15-6-4-3-5-7-15)23-24-21(25)29-11-10-20(26)22-16-8-9-17-18(13-16)28-14-27-17/h3-9,13H,2,10-12,14H2,1H3,(H,22,26)
InChIKeyGUYZBUXWLSHTCU-UHFFFAOYSA-N
XLogP3.74
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7681620
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161
N-(1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512263
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 112777015
N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46403936
ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate
CID 126216056
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008732
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3212523
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 55482916) is N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(Cc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is GUYZBUXWLSHTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-25-19(12-15-6-4-3-5-7-15)23-24-21(25)29-11-10-20(26)22-16-8-9-17-18(13-16)28-14-27-17/h3-9,13H,2,10-12,14H2,1H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 410.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 55482916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).