2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide

C18H17N5O5S — CID 31026429

IUPAC2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
SMILESNC(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIInChI=1S/C18H17N5O5S/c19-15(24)9-23-17(13-2-1-5-26-13)21-22-18(23)29-10-16(25)20-11-3-4-12-14(8-11)28-7-6-27-12/h1-5,8H,6-7,9-10H2,(H2,19,24)(H,20,25)
InChIKeyAETKYYPCGBXTOS-UHFFFAOYSA-N
MW415.43 g/mol
LogP1.53
Rot. Bonds7

About 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide

2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide (PubChem CID 31026429) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
PubChem CID31026429
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
SMILESNC(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIInChI=1S/C18H17N5O5S/c19-15(24)9-23-17(13-2-1-5-26-13)21-22-18(23)29-10-16(25)20-11-3-4-12-14(8-11)28-7-6-27-12/h1-5,8H,6-7,9-10H2,(H2,19,24)(H,20,25)
InChIKeyAETKYYPCGBXTOS-UHFFFAOYSA-N
XLogP1.53
TPSA134.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026138
2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31029817
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 6404292
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46670541
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
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
2-[3-(furan-2-yl)-5-[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42935997
N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081731
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
3-[3-(furan-2-yl)-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 36883631
2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31026566

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide (CID 31026429) is 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide is NC(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1.
What is the InChIKey of 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?
The InChIKey is AETKYYPCGBXTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c19-15(24)9-23-17(13-2-1-5-26-13)21-22-18(23)29-10-16(25)20-11-3-4-12-14(8-11)28-7-6-27-12/h1-5,8H,6-7,9-10H2,(H2,19,24)(H,20,25).
What are the key properties of 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?
2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide has a molecular weight of 415.43 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 31026429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).