2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C16H20N6O2S2 — CID 654036

IUPAC2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC(C)C)s1
InChIInChI=1S/C16H20N6O2S2/c1-9(2)7-22-14(12-5-6-24-10(12)3)19-21-16(22)25-8-13(23)17-15-20-18-11(4)26-15/h5-6,9H,7-8H2,1-4H3,(H,17,20,23)
InChIKeyNIJSBLKVORITBV-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.39
Rot. Bonds7

About 2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 654036) has the molecular formula C16H20N6O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID654036
Molecular FormulaC16H20N6O2S2
Molecular Weight392.51 g/mol
Exact Mass392.11
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC(C)C)s1
InChIInChI=1S/C16H20N6O2S2/c1-9(2)7-22-14(12-5-6-24-10(12)3)19-21-16(22)25-8-13(23)17-15-20-18-11(4)26-15/h5-6,9H,7-8H2,1-4H3,(H,17,20,23)
InChIKeyNIJSBLKVORITBV-UHFFFAOYSA-N
XLogP3.39
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6498042
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 644930
2-[4-Benzyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 645641
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(2-methyl-furan-3-yl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645856
2-[5-(2-Methyl-furan-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 646993
N-tert-Butyl-2-[5-(2-methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650245
2-[5-(2-Methyl-furan-3-yl)-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 651432
2-[5-(2-Methyl-furan-3-yl)-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 651819
[4-Butyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid ethyl ester
CID 652188
N-Furan-2-ylmethyl-2-[4-isobutyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 652707
2-[5-(2-Methyl-furan-3-yl)-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-methyl-thiazol-2-yl)-acetamide
CID 652738
2-[5-(2-Methyl-furan-3-yl)-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 652746

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 654036) is 2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC(C)C)s1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is NIJSBLKVORITBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S2/c1-9(2)7-22-14(12-5-6-24-10(12)3)19-21-16(22)25-8-13(23)17-15-20-18-11(4)26-15/h5-6,9H,7-8H2,1-4H3,(H,17,20,23).
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 392.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 654036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).