2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C18H16N8O3S2 — CID 23610349

IUPAC2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C18H16N8O3S2/c1-10(27)19-15-14(24-29-25-15)16-22-23-18(26(16)2)31-9-13(28)21-17-20-12(8-30-17)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,19,25,27)(H,20,21,28)
InChIKeyLAICEDMOMACMNA-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.68
Rot. Bonds7

About 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 23610349) has the molecular formula C18H16N8O3S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID23610349
Molecular FormulaC18H16N8O3S2
Molecular Weight456.51 g/mol
Exact Mass456.08
IUPAC Name2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C18H16N8O3S2/c1-10(27)19-15-14(24-29-25-15)16-22-23-18(26(16)2)31-9-13(28)21-17-20-12(8-30-17)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,19,25,27)(H,20,21,28)
InChIKeyLAICEDMOMACMNA-UHFFFAOYSA-N
XLogP2.68
TPSA140.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16765416
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17378112
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301740
2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 16765397
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19641735
2-[(5-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 7267669
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021309
2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 16765456
N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3882356
2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19724459
N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23857854
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 7295352

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 23610349) is 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C.
What is the InChIKey of 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is LAICEDMOMACMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O3S2/c1-10(27)19-15-14(24-29-25-15)16-22-23-18(26(16)2)31-9-13(28)21-17-20-12(8-30-17)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,19,25,27)(H,20,21,28).
What are the key properties of 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 456.51 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 23610349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).