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

C24H25ClN6O4S — CID 78374898

IUPACN-(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
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(CC2CC(=O)NC(=O)N2)n1-c1cc(C)ccc1C
InChIInChI=1S/C24H25ClN6O4S/c1-13-4-5-14(2)18(8-13)31-20(10-16-11-21(32)28-23(34)26-16)29-30-24(31)36-12-22(33)27-17-9-15(25)6-7-19(17)35-3/h4-9,16H,10-12H2,1-3H3,(H,27,33)(H2,26,28,32,34)
InChIKeyGFAIOMPGSXQBEL-UHFFFAOYSA-N
MW529.02 g/mol
LogP3.42
Rot. Bonds8

About 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

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 (PubChem CID 78374898) has the molecular formula C24H25ClN6O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID78374898
Molecular FormulaC24H25ClN6O4S
Molecular Weight529.02 g/mol
Exact Mass528.13
IUPAC NameN-(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
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(CC2CC(=O)NC(=O)N2)n1-c1cc(C)ccc1C
InChIInChI=1S/C24H25ClN6O4S/c1-13-4-5-14(2)18(8-13)31-20(10-16-11-21(32)28-23(34)26-16)29-30-24(31)36-12-22(33)27-17-9-15(25)6-7-19(17)35-3/h4-9,16H,10-12H2,1-3H3,(H,27,33)(H2,26,28,32,34)
InChIKeyGFAIOMPGSXQBEL-UHFFFAOYSA-N
XLogP3.42
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[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-[[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
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
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-[(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-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5203609
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46747474
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3679188
N-(5-chloro-2-methoxyphenyl)-2-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 50838395
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2207150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)cc1NC(=O)CSc1nnc(CC2CC(=O)NC(=O)N2)n1-c1cc(C)ccc1C.
What is the InChIKey of 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?
The InChIKey is GFAIOMPGSXQBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4S/c1-13-4-5-14(2)18(8-13)31-20(10-16-11-21(32)28-23(34)26-16)29-30-24(31)36-12-22(33)27-17-9-15(25)6-7-19(17)35-3/h4-9,16H,10-12H2,1-3H3,(H,27,33)(H2,26,28,32,34).
What are the key properties of 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?
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 has a molecular weight of 529.02 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78374898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).