methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate

C24H23ClN6O5 — CID 130278345

IUPACmethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(-c3noc(C)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H23ClN6O5/c1-14(21(32)35-3)12-31-23(33)28-22(30(24(31)34)13-16-4-8-18(25)9-5-16)27-19-10-6-17(7-11-19)20-26-15(2)36-29-20/h4-11,14H,12-13H2,1-3H3,(H,27,28,33)/t14-/m0/s1
InChIKeyFVYWILAALIXFAR-AWEZNQCLSA-N
MW510.94 g/mol
LogP3.02
Rot. Bonds8

About methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate

methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate (PubChem CID 130278345) has the molecular formula C24H23ClN6O5 and a molecular weight of 510.94 g/mol. Its IUPAC name is methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
PubChem CID130278345
Molecular FormulaC24H23ClN6O5
Molecular Weight510.94 g/mol
Exact Mass510.14
IUPAC Namemethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(-c3noc(C)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H23ClN6O5/c1-14(21(32)35-3)12-31-23(33)28-22(30(24(31)34)13-16-4-8-18(25)9-5-16)27-19-10-6-17(7-11-19)20-26-15(2)36-29-20/h4-11,14H,12-13H2,1-3H3,(H,27,28,33)/t14-/m0/s1
InChIKeyFVYWILAALIXFAR-AWEZNQCLSA-N
XLogP3.02
TPSA134.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.94
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate (CID 130278345) is methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate is COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(-c3noc(C)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The InChIKey is FVYWILAALIXFAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23ClN6O5/c1-14(21(32)35-3)12-31-23(33)28-22(30(24(31)34)13-16-4-8-18(25)9-5-16)27-19-10-6-17(7-11-19)20-26-15(2)36-29-20/h4-11,14H,12-13H2,1-3H3,(H,27,28,33)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate has a molecular weight of 510.94 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 130278345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).