2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide

C22H19ClN6O4S — CID 130279142

IUPAC2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H19ClN6O4S/c1-24-18(30)13-29-20(31)27-19(28(22(29)32)12-14-2-4-15(23)5-3-14)26-16-6-8-17(9-7-16)33-21-25-10-11-34-21/h2-11H,12-13H2,1H3,(H,24,30)(H,26,27,31)
InChIKeyNKAZJVMPLWACKQ-UHFFFAOYSA-N
MW498.95 g/mol
LogP2.85
Rot. Bonds8

About 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide

2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide (PubChem CID 130279142) has the molecular formula C22H19ClN6O4S and a molecular weight of 498.95 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide
PubChem CID130279142
Molecular FormulaC22H19ClN6O4S
Molecular Weight498.95 g/mol
Exact Mass498.09
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H19ClN6O4S/c1-24-18(30)13-29-20(31)27-19(28(22(29)32)12-14-2-4-15(23)5-3-14)26-16-6-8-17(9-7-16)33-21-25-10-11-34-21/h2-11H,12-13H2,1H3,(H,24,30)(H,26,27,31)
InChIKeyNKAZJVMPLWACKQ-UHFFFAOYSA-N
XLogP2.85
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide (CID 130279142) is 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide is CNC(=O)Cn1c(=O)nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide?
The InChIKey is NKAZJVMPLWACKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O4S/c1-24-18(30)13-29-20(31)27-19(28(22(29)32)12-14-2-4-15(23)5-3-14)26-16-6-8-17(9-7-16)33-21-25-10-11-34-21/h2-11H,12-13H2,1H3,(H,24,30)(H,26,27,31).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide?
2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide has a molecular weight of 498.95 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 130279142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).