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

C24H23N5O4S — CID 16599930

IUPACN-[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
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23N5O4S/c30-22(26-9-7-17-5-6-20-21(13-17)33-12-11-32-20)16-34-24-28-27-23(18-3-1-8-25-14-18)29(24)15-19-4-2-10-31-19/h1-6,8,10,13-14H,7,9,11-12,15-16H2,(H,26,30)
InChIKeyZTZWQOILRFLSBT-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.20
Rot. Bonds9

About 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

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 (PubChem CID 16599930) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID16599930
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC NameN-[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
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23N5O4S/c30-22(26-9-7-17-5-6-20-21(13-17)33-12-11-32-20)16-34-24-28-27-23(18-3-1-8-25-14-18)29(24)15-19-4-2-10-31-19/h1-6,8,10,13-14H,7,9,11-12,15-16H2,(H,26,30)
InChIKeyZTZWQOILRFLSBT-UHFFFAOYSA-N
XLogP3.20
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150259
2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 8580635
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 78764597
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580623
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7443102
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 16503463
N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071133
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155099
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
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7443014
N-[4-(diethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3752559
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3177769

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 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?
The InChIKey is ZTZWQOILRFLSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c30-22(26-9-7-17-5-6-20-21(13-17)33-12-11-32-20)16-34-24-28-27-23(18-3-1-8-25-14-18)29(24)15-19-4-2-10-31-19/h1-6,8,10,13-14H,7,9,11-12,15-16H2,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 477.55 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16599930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).