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

C16H20N6O3S2 — CID 653929

IUPAC2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C
InChIInChI=1S/C16H20N6O3S2/c1-10-12(5-8-25-10)14-19-21-16(22(14)6-4-7-24-3)26-9-13(23)17-15-20-18-11(2)27-15/h5,8H,4,6-7,9H2,1-3H3,(H,17,20,23)
InChIKeyZVUKROQDBKIPAT-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.77
Rot. Bonds9

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

2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 653929) has the molecular formula C16H20N6O3S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID653929
Molecular FormulaC16H20N6O3S2
Molecular Weight408.51 g/mol
Exact Mass408.10
IUPAC Name2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C
InChIInChI=1S/C16H20N6O3S2/c1-10-12(5-8-25-10)14-19-21-16(22(14)6-4-7-24-3)26-9-13(23)17-15-20-18-11(2)27-15/h5,8H,4,6-7,9H2,1-3H3,(H,17,20,23)
InChIKeyZVUKROQDBKIPAT-UHFFFAOYSA-N
XLogP2.77
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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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
2-[4-Ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-phenyl-ethanone
CID 652656
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 653929) is 2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is COCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ZVUKROQDBKIPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S2/c1-10-12(5-8-25-10)14-19-21-16(22(14)6-4-7-24-3)26-9-13(23)17-15-20-18-11(2)27-15/h5,8H,4,6-7,9H2,1-3H3,(H,17,20,23).
What are the key properties of 2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 408.51 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 653929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).