2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C25H30N4O4S — CID 24593082

IUPAC2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCCCCn1c(SCC(=O)NCCc2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C25H30N4O4S/c1-3-4-13-29-24(19-6-8-20(31-2)9-7-19)27-28-25(29)34-17-23(30)26-12-11-18-5-10-21-22(16-18)33-15-14-32-21/h5-10,16H,3-4,11-15,17H2,1-2H3,(H,26,30)
InChIKeyQCNUCODPXUHSJU-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.98
Rot. Bonds11

About 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 24593082) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
PubChem CID24593082
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCCCCn1c(SCC(=O)NCCc2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C25H30N4O4S/c1-3-4-13-29-24(19-6-8-20(31-2)9-7-19)27-28-25(29)34-17-23(30)26-12-11-18-5-10-21-22(16-18)33-15-14-32-21/h5-10,16H,3-4,11-15,17H2,1-2H3,(H,26,30)
InChIKeyQCNUCODPXUHSJU-UHFFFAOYSA-N
XLogP3.98
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24593246
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508423
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 16592285
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 7813279
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2525104
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7146350
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
CID 60583263
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 16503463
N-(3-ethoxypropyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17405897
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2708596
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16599930

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The IUPAC name of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 24593082) is 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is CCCCn1c(SCC(=O)NCCc2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The InChIKey is QCNUCODPXUHSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-3-4-13-29-24(19-6-8-20(31-2)9-7-19)27-28-25(29)34-17-23(30)26-12-11-18-5-10-21-22(16-18)33-15-14-32-21/h5-10,16H,3-4,11-15,17H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 482.61 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 24593082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).