N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24N6O2S — CID 5308843

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)no1
InChIInChI=1S/C22H24N6O2S/c1-16-13-19(26-30-16)23-21(29)15-31-22-25-24-20(14-18-9-6-11-27(18)2)28(22)12-10-17-7-4-3-5-8-17/h3-9,11,13H,10,12,14-15H2,1-2H3,(H,23,26,29)
InChIKeyYKNHJVSSYDZGAK-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.48
Rot. Bonds9

About N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5308843) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5308843
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)no1
InChIInChI=1S/C22H24N6O2S/c1-16-13-19(26-30-16)23-21(29)15-31-22-25-24-20(14-18-9-6-11-27(18)2)28(22)12-10-17-7-4-3-5-8-17/h3-9,11,13H,10,12,14-15H2,1-2H3,(H,23,26,29)
InChIKeyYKNHJVSSYDZGAK-UHFFFAOYSA-N
XLogP3.48
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 618401
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)-N-(5-methylisoxazol-3-yl)acetamide
CID 2241109
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2543627
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 2889736
2-[(5-allyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 2889918
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650567
2-(4-Butyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653597
N-(5-Methyl-isoxazol-3-yl)-3-{3-[4-methyl-5-(4-pyrazol-1-yl-phenyl)-thiazol-2-yl]-ureido}-propionamide
CID 23642173
2-{4-Ethyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 644820
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653987
N-(5-Methyl-isoxazol-3-yl)-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 655906
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 855630

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5308843) is N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YKNHJVSSYDZGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-16-13-19(26-30-16)23-21(29)15-31-22-25-24-20(14-18-9-6-11-27(18)2)28(22)12-10-17-7-4-3-5-8-17/h3-9,11,13H,10,12,14-15H2,1-2H3,(H,23,26,29).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.54 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5308843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).