N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22N4O5S — CID 647788

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC1CCCO1
InChIInChI=1S/C21H22N4O5S/c1-13-16(6-8-27-13)20-23-24-21(25(20)10-15-3-2-7-28-15)31-11-19(26)22-14-4-5-17-18(9-14)30-12-29-17/h4-6,8-9,15H,2-3,7,10-12H2,1H3,(H,22,26)
InChIKeyOTGUTOREPHNEHV-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.49
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 647788) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID647788
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC1CCCO1
InChIInChI=1S/C21H22N4O5S/c1-13-16(6-8-27-13)20-23-24-21(25(20)10-15-3-2-7-28-15)31-11-19(26)22-14-4-5-17-18(9-14)30-12-29-17/h4-6,8-9,15H,2-3,7,10-12H2,1H3,(H,22,26)
InChIKeyOTGUTOREPHNEHV-UHFFFAOYSA-N
XLogP3.49
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-YL)acetamide
CID 662541
N-(3,4-Dimethoxyphenyl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1979919
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 2963440
N-(3,4-Dimethoxy-phenyl)-2-(4-furan-2-ylmethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2048611
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645691
N-Benzo[1,3]dioxol-5-yl-2-[5-(2-methyl-furan-3-yl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646452
3-{2-[4-(2-Methoxy-ethyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 647110
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-furan-2-ylmethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 647227
N-tert-Butyl-2-[4-(3-methoxy-phenyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648340
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-isobutyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650082
N-Benzo[1,3]dioxol-5-yl-2-(4-methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651696
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(3-methoxy-propyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651838

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 647788) is N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC1CCCO1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OTGUTOREPHNEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-13-16(6-8-27-13)20-23-24-21(25(20)10-15-3-2-7-28-15)31-11-19(26)22-14-4-5-17-18(9-14)30-12-29-17/h4-6,8-9,15H,2-3,7,10-12H2,1H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 442.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 647788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).