2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide

C33H32N8O5S2 — CID 146616759

IUPAC2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide
SMILESCCn1c(SC(C)(C)C(=O)Nc2ccccc2)nnc1-c1coc(-c2ccc(NC(=O)CSc3nnc(C4C=COC4)n3C=O)cc2)c1
InChIInChI=1S/C33H32N8O5S2/c1-4-40-29(37-39-32(40)48-33(2,3)30(44)35-24-8-6-5-7-9-24)23-16-26(46-18-23)21-10-12-25(13-11-21)34-27(43)19-47-31-38-36-28(41(31)20-42)22-14-15-45-17-22/h5-16,18,20,22H,4,17,19H2,1-3H3,(H,34,43)(H,35,44)
InChIKeyJSCQKONYNLJMRN-UHFFFAOYSA-N
MW684.80 g/mol
LogP5.72
Rot. Bonds13

About 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide

2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide (PubChem CID 146616759) has the molecular formula C33H32N8O5S2 and a molecular weight of 684.80 g/mol. Its IUPAC name is 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide
PubChem CID146616759
Molecular FormulaC33H32N8O5S2
Molecular Weight684.80 g/mol
Exact Mass684.19
IUPAC Name2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide
SMILESCCn1c(SC(C)(C)C(=O)Nc2ccccc2)nnc1-c1coc(-c2ccc(NC(=O)CSc3nnc(C4C=COC4)n3C=O)cc2)c1
InChIInChI=1S/C33H32N8O5S2/c1-4-40-29(37-39-32(40)48-33(2,3)30(44)35-24-8-6-5-7-9-24)23-16-26(46-18-23)21-10-12-25(13-11-21)34-27(43)19-47-31-38-36-28(41(31)20-42)22-14-15-45-17-22/h5-16,18,20,22H,4,17,19H2,1-3H3,(H,34,43)(H,35,44)
InChIKeyJSCQKONYNLJMRN-UHFFFAOYSA-N
XLogP5.72
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
2-[[5-(2,3-dihydro-1-benzofuran-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006614
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19724748
N-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 996620
N-(4-tert-butylphenyl)-2-[[4-ethyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide;N-(4-tert-butylphenyl)-2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide;N-(4-cyclopropylphenyl)-2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide;2-[[4-(2,2-dimethoxyethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide;2-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide
CID 162076149
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 146616453
N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide
CID 123245911
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17263715
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 46525734
N-(4-acetamidophenyl)-2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1290570
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide
CID 71005952

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide?
The IUPAC name of 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide (CID 146616759) is 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide?
The canonical SMILES for 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide is CCn1c(SC(C)(C)C(=O)Nc2ccccc2)nnc1-c1coc(-c2ccc(NC(=O)CSc3nnc(C4C=COC4)n3C=O)cc2)c1.
What is the InChIKey of 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide?
The InChIKey is JSCQKONYNLJMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O5S2/c1-4-40-29(37-39-32(40)48-33(2,3)30(44)35-24-8-6-5-7-9-24)23-16-26(46-18-23)21-10-12-25(13-11-21)34-27(43)19-47-31-38-36-28(41(31)20-42)22-14-15-45-17-22/h5-16,18,20,22H,4,17,19H2,1-3H3,(H,34,43)(H,35,44).
What are the key properties of 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide?
2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide has a molecular weight of 684.80 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[4-[[2-[[5-(2,3-dihydrofuran-3-yl)-4-formyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]furan-3-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide is sourced from PubChem (CID 146616759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).