2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

C23H23N5O3S — CID 56524207

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3ccccc3SCc3c(C)noc3C)n2)cc1
InChIInChI=1S/C23H23N5O3S/c1-14-19(15(2)31-28-14)13-32-20-7-5-4-6-18(20)23(29)24-12-21-25-22(27-26-21)16-8-10-17(30-3)11-9-16/h4-11H,12-13H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyWBVKKOTUZGGJEP-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.31
Rot. Bonds8

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 56524207) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID56524207
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3ccccc3SCc3c(C)noc3C)n2)cc1
InChIInChI=1S/C23H23N5O3S/c1-14-19(15(2)31-28-14)13-32-20-7-5-4-6-18(20)23(29)24-12-21-25-22(27-26-21)16-8-10-17(30-3)11-9-16/h4-11H,12-13H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyWBVKKOTUZGGJEP-UHFFFAOYSA-N
XLogP4.31
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 56524207) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is COc1ccc(-c2n[nH]c(CNC(=O)c3ccccc3SCc3c(C)noc3C)n2)cc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is WBVKKOTUZGGJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-14-19(15(2)31-28-14)13-32-20-7-5-4-6-18(20)23(29)24-12-21-25-22(27-26-21)16-8-10-17(30-3)11-9-16/h4-11H,12-13H2,1-3H3,(H,24,29)(H,25,26,27).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 449.54 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 56524207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).