2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C21H23N7O4S — CID 78375250

IUPAC2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1ccc(C)c(-n2c(CC3CC(=O)NC(=O)N3)nnc2SCC(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C21H23N7O4S/c1-11-4-5-12(2)15(6-11)28-17(8-14-9-18(29)24-20(31)22-14)25-26-21(28)33-10-19(30)23-16-7-13(3)32-27-16/h4-7,14H,8-10H2,1-3H3,(H,23,27,30)(H2,22,24,29,31)
InChIKeyIVUBLAQRQSUJIV-UHFFFAOYSA-N
MW469.53 g/mol
LogP2.05
Rot. Bonds7

About 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 78375250) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID78375250
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1ccc(C)c(-n2c(CC3CC(=O)NC(=O)N3)nnc2SCC(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C21H23N7O4S/c1-11-4-5-12(2)15(6-11)28-17(8-14-9-18(29)24-20(31)22-14)25-26-21(28)33-10-19(30)23-16-7-13(3)32-27-16/h4-7,14H,8-10H2,1-3H3,(H,23,27,30)(H2,22,24,29,31)
InChIKeyIVUBLAQRQSUJIV-UHFFFAOYSA-N
XLogP2.05
TPSA144.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide with MolForge

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Related Compounds

2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 78345295
2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 78316296
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78374898
2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 78352436
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 78326167
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 74708349
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 78343708
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 78343431
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 78316410
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 78327710
N-(4-chlorophenyl)-2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78350986
6-[[4-(3-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78344587

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 78375250) is 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1ccc(C)c(-n2c(CC3CC(=O)NC(=O)N3)nnc2SCC(=O)Nc2cc(C)on2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is IVUBLAQRQSUJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-11-4-5-12(2)15(6-11)28-17(8-14-9-18(29)24-20(31)22-14)25-26-21(28)33-10-19(30)23-16-7-13(3)32-27-16/h4-7,14H,8-10H2,1-3H3,(H,23,27,30)(H2,22,24,29,31).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 469.53 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 78375250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).