2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide

C20H18N6O2S2 — CID 31509597

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C20H18N6O2S2/c27-16(21-19-24-23-18(30-19)14-8-9-14)12-29-20-25-22-17(15-7-4-10-28-15)26(20)11-13-5-2-1-3-6-13/h1-7,10,14H,8-9,11-12H2,(H,21,24,27)
InChIKeyORFYTVJVSMXIIQ-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.05
Rot. Bonds8

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 31509597) has the molecular formula C20H18N6O2S2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID31509597
Molecular FormulaC20H18N6O2S2
Molecular Weight438.54 g/mol
Exact Mass438.09
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C20H18N6O2S2/c27-16(21-19-24-23-18(30-19)14-8-9-14)12-29-20-25-22-17(15-7-4-10-28-15)26(20)11-13-5-2-1-3-6-13/h1-7,10,14H,8-9,11-12H2,(H,21,24,27)
InChIKeyORFYTVJVSMXIIQ-UHFFFAOYSA-N
XLogP4.05
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide
CID 55978263
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 36913896
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 112805247
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2586119
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6498086
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6497870
methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2519987
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2703815
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3215039
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685115
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide
CID 55593218
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide (CID 31509597) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide is O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1nnc(C2CC2)s1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ORFYTVJVSMXIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S2/c27-16(21-19-24-23-18(30-19)14-8-9-14)12-29-20-25-22-17(15-7-4-10-28-15)26(20)11-13-5-2-1-3-6-13/h1-7,10,14H,8-9,11-12H2,(H,21,24,27).
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 438.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 31509597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).