N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H30N4O4S — CID 42969171

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1ccc(OCc2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)n2CC(C)C)cc1
InChIInChI=1S/C25H30N4O4S/c1-5-18-6-9-20(10-7-18)31-14-23-27-28-25(29(23)13-16(2)3)34-17(4)24(30)26-19-8-11-21-22(12-19)33-15-32-21/h6-12,16-17H,5,13-15H2,1-4H3,(H,26,30)
InChIKeyDOGUEDBEUKVWDB-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.92
Rot. Bonds10

About N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42969171) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42969171
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1ccc(OCc2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)n2CC(C)C)cc1
InChIInChI=1S/C25H30N4O4S/c1-5-18-6-9-20(10-7-18)31-14-23-27-28-25(29(23)13-16(2)3)34-17(4)24(30)26-19-8-11-21-22(12-19)33-15-32-21/h6-12,16-17H,5,13-15H2,1-4H3,(H,26,30)
InChIKeyDOGUEDBEUKVWDB-UHFFFAOYSA-N
XLogP4.92
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008732
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008741
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008759
2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55418214
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1139018
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008580
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008663
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008670
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723972
N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4308186

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42969171) is N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCc1ccc(OCc2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)n2CC(C)C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is DOGUEDBEUKVWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-5-18-6-9-20(10-7-18)31-14-23-27-28-25(29(23)13-16(2)3)34-17(4)24(30)26-19-8-11-21-22(12-19)33-15-32-21/h6-12,16-17H,5,13-15H2,1-4H3,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 482.61 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42969171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).