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

C27H22N4O5S — CID 52946457

IUPACN-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2cccc(-c3ccc4c(c3)OCO4)c2)n1Cc1ccco1
InChIInChI=1S/C27H22N4O5S/c1-17-22(9-11-33-17)26-29-30-27(31(26)14-21-6-3-10-34-21)37-15-25(32)28-20-5-2-4-18(12-20)19-7-8-23-24(13-19)36-16-35-23/h2-13H,14-16H2,1H3,(H,28,32)
InChIKeyAZKJKHXAZACABJ-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.61
Rot. Bonds8

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

N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 52946457) has the molecular formula C27H22N4O5S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID52946457
Molecular FormulaC27H22N4O5S
Molecular Weight514.56 g/mol
Exact Mass514.13
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2cccc(-c3ccc4c(c3)OCO4)c2)n1Cc1ccco1
InChIInChI=1S/C27H22N4O5S/c1-17-22(9-11-33-17)26-29-30-27(31(26)14-21-6-3-10-34-21)37-15-25(32)28-20-5-2-4-18(12-20)19-7-8-23-24(13-19)36-16-35-23/h2-13H,14-16H2,1H3,(H,28,32)
InChIKeyAZKJKHXAZACABJ-UHFFFAOYSA-N
XLogP5.61
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1071851
N-(3,4-Dimethoxy-phenyl)-2-(4-furan-2-ylmethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2048611
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
N-Benzo[1,3]dioxol-5-yl-2-[5-(2-methyl-furan-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647788
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
2-[5-(2-furyl)-4-(2-furylmethyl)(1,2,4-triazol-3-ylthio)]-N-(2-methoxy-5-methy lphenyl)acetamide
CID 662806
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2080927
2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3213606
2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3213626
2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3213649
N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213671

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 52946457) is N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2cccc(-c3ccc4c(c3)OCO4)c2)n1Cc1ccco1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AZKJKHXAZACABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S/c1-17-22(9-11-33-17)26-29-30-27(31(26)14-21-6-3-10-34-21)37-15-25(32)28-20-5-2-4-18(12-20)19-7-8-23-24(13-19)36-16-35-23/h2-13H,14-16H2,1H3,(H,28,32).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 514.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 52946457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).