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

C27H26N4O3S — CID 43026315

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC(C)c3ccc4c(c3)OCCO4)nnc2-c2ccccc2)cc1
InChIInChI=1S/C27H26N4O3S/c1-18-8-11-22(12-9-18)31-26(20-6-4-3-5-7-20)29-30-27(31)35-17-25(32)28-19(2)21-10-13-23-24(16-21)34-15-14-33-23/h3-13,16,19H,14-15,17H2,1-2H3,(H,28,32)
InChIKeyJAPVNKWXTMKXOX-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.98
Rot. Bonds7

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43026315) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43026315
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC(C)c3ccc4c(c3)OCCO4)nnc2-c2ccccc2)cc1
InChIInChI=1S/C27H26N4O3S/c1-18-8-11-22(12-9-18)31-26(20-6-4-3-5-7-20)29-30-27(31)35-17-25(32)28-19(2)21-10-13-23-24(16-21)34-15-14-33-23/h3-13,16,19H,14-15,17H2,1-2H3,(H,28,32)
InChIKeyJAPVNKWXTMKXOX-UHFFFAOYSA-N
XLogP4.98
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 41156695
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 40860090
N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55333330
N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41124032
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4239145
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9457425
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5217347
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 16549228

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43026315) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)NC(C)c3ccc4c(c3)OCCO4)nnc2-c2ccccc2)cc1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JAPVNKWXTMKXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-18-8-11-22(12-9-18)31-26(20-6-4-3-5-7-20)29-30-27(31)35-17-25(32)28-19(2)21-10-13-23-24(16-21)34-15-14-33-23/h3-13,16,19H,14-15,17H2,1-2H3,(H,28,32).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 486.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43026315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).