methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

C22H23BrClN3O2S — CID 156849074

IUPACmethyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(C)c(Cl)c2)c(CCC(C)C)s1
InChIInChI=1S/C22H23BrClN3O2S/c1-12(2)5-8-18-19(14-7-6-13(3)17(24)9-14)26-22(30-18)27-20-16(21(28)29-4)10-15(23)11-25-20/h6-7,9-12H,5,8H2,1-4H3,(H,25,26,27)
InChIKeyFAHDJMFMPGDFPB-UHFFFAOYSA-N
MW508.87 g/mol
LogP7.05
Rot. Bonds7

About methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 156849074) has the molecular formula C22H23BrClN3O2S and a molecular weight of 508.87 g/mol. Its IUPAC name is methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID156849074
Molecular FormulaC22H23BrClN3O2S
Molecular Weight508.87 g/mol
Exact Mass507.04
IUPAC Namemethyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(C)c(Cl)c2)c(CCC(C)C)s1
InChIInChI=1S/C22H23BrClN3O2S/c1-12(2)5-8-18-19(14-7-6-13(3)17(24)9-14)26-22(30-18)27-20-16(21(28)29-4)10-15(23)11-25-20/h6-7,9-12H,5,8H2,1-4H3,(H,25,26,27)
InChIKeyFAHDJMFMPGDFPB-UHFFFAOYSA-N
XLogP7.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.87
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 156849074) is methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(C)c(Cl)c2)c(CCC(C)C)s1.
What is the InChIKey of methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is FAHDJMFMPGDFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O2S/c1-12(2)5-8-18-19(14-7-6-13(3)17(24)9-14)26-22(30-18)27-20-16(21(28)29-4)10-15(23)11-25-20/h6-7,9-12H,5,8H2,1-4H3,(H,25,26,27).
What are the key properties of methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 508.87 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 156849074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).