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

C22H21FN6O4S — CID 78374841

IUPAC2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CC2CC(=O)NC(=O)N2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN6O4S/c1-33-17-5-3-2-4-16(17)25-20(31)12-34-22-28-27-18(10-14-11-19(30)26-21(32)24-14)29(22)15-8-6-13(23)7-9-15/h2-9,14H,10-12H2,1H3,(H,25,31)(H2,24,26,30,32)
InChIKeyPAYNQMQUULYMIW-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.29
Rot. Bonds8

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

2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 78374841) has the molecular formula C22H21FN6O4S and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID78374841
Molecular FormulaC22H21FN6O4S
Molecular Weight484.51 g/mol
Exact Mass484.13
IUPAC Name2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CC2CC(=O)NC(=O)N2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN6O4S/c1-33-17-5-3-2-4-16(17)25-20(31)12-34-22-28-27-18(10-14-11-19(30)26-21(32)24-14)29(22)15-8-6-13(23)7-9-15/h2-9,14H,10-12H2,1H3,(H,25,31)(H2,24,26,30,32)
InChIKeyPAYNQMQUULYMIW-UHFFFAOYSA-N
XLogP2.29
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-[[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-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 78351236
6-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78342037
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
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
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-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17136912
2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 78342707

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 78374841) is 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc(CC2CC(=O)NC(=O)N2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is PAYNQMQUULYMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4S/c1-33-17-5-3-2-4-16(17)25-20(31)12-34-22-28-27-18(10-14-11-19(30)26-21(32)24-14)29(22)15-8-6-13(23)7-9-15/h2-9,14H,10-12H2,1H3,(H,25,31)(H2,24,26,30,32).
What are the key properties of 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 484.51 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 78374841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).