3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

C18H18N8O2S2 — CID 71296636

IUPAC3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)CCc2nc(CSc3n[nH]c(-c4ccccc4C)n3)no2)s1
InChIInChI=1S/C18H18N8O2S2/c1-10-5-3-4-6-12(10)16-21-17(24-23-16)29-9-13-19-15(28-26-13)8-7-14(27)20-18-25-22-11(2)30-18/h3-6H,7-9H2,1-2H3,(H,20,25,27)(H,21,23,24)
InChIKeyQSMGPHMEKUANHU-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.19
Rot. Bonds8

About 3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 71296636) has the molecular formula C18H18N8O2S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID71296636
Molecular FormulaC18H18N8O2S2
Molecular Weight442.53 g/mol
Exact Mass442.10
IUPAC Name3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)CCc2nc(CSc3n[nH]c(-c4ccccc4C)n3)no2)s1
InChIInChI=1S/C18H18N8O2S2/c1-10-5-3-4-6-12(10)16-21-17(24-23-16)29-9-13-19-15(28-26-13)8-7-14(27)20-18-25-22-11(2)30-18/h3-6H,7-9H2,1-2H3,(H,20,25,27)(H,21,23,24)
InChIKeyQSMGPHMEKUANHU-UHFFFAOYSA-N
XLogP3.19
TPSA135.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,3-dimethylphenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809708
N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50812174
3-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide
CID 50809856
N-(4-fluorophenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810023
N-(3-chloro-2-methylphenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809968
3-[3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46366803
N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809722
N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809833
N-(2-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809724
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 16563029
N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809830
N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50812019

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 71296636) is 3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1nnc(NC(=O)CCc2nc(CSc3n[nH]c(-c4ccccc4C)n3)no2)s1.
What is the InChIKey of 3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is QSMGPHMEKUANHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2S2/c1-10-5-3-4-6-12(10)16-21-17(24-23-16)29-9-13-19-15(28-26-13)8-7-14(27)20-18-25-22-11(2)30-18/h3-6H,7-9H2,1-2H3,(H,20,25,27)(H,21,23,24).
What are the key properties of 3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 442.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 71296636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).