N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H27N5O3S — CID 5309408

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1CCc1ccccc1
InChIInChI=1S/C26H27N5O3S/c1-30-12-5-8-21(30)17-24-28-29-26(31(24)13-11-19-6-3-2-4-7-19)35-18-25(32)27-20-9-10-22-23(16-20)34-15-14-33-22/h2-10,12,16H,11,13-15,17-18H2,1H3,(H,27,32)
InChIKeySDHUBODRQANBJL-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.95
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5309408) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5309408
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1CCc1ccccc1
InChIInChI=1S/C26H27N5O3S/c1-30-12-5-8-21(30)17-24-28-29-26(31(24)13-11-19-6-3-2-4-7-19)35-18-25(32)27-20-9-10-22-23(16-20)34-15-14-33-22/h2-10,12,16H,11,13-15,17-18H2,1H3,(H,27,32)
InChIKeySDHUBODRQANBJL-UHFFFAOYSA-N
XLogP3.95
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 661599
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-YL)acetamide
CID 662853
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1071797
N-(1,3-Benzodioxol-5-YL)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 662597
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 663336
N-(2-Fluorophenyl)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309421
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645084
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649093
N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5309408) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1CCc1ccccc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SDHUBODRQANBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-30-12-5-8-21(30)17-24-28-29-26(31(24)13-11-19-6-3-2-4-7-19)35-18-25(32)27-20-9-10-22-23(16-20)34-15-14-33-22/h2-10,12,16H,11,13-15,17-18H2,1H3,(H,27,32).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.60 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5309408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).