tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C24H27Cl2N3O3S — CID 58216048

IUPACtert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
SMILESCc1csc(N(C)Cc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C24H27Cl2N3O3S/c1-15-14-33-23(27-15)28(5)13-20-18(25)12-19(26)21(30)29(20)11-10-16-6-8-17(9-7-16)22(31)32-24(2,3)4/h6-9,12,14H,10-11,13H2,1-5H3
InChIKeyJALBMXUADSZPDD-UHFFFAOYSA-N
MW508.47 g/mol
LogP5.75
Rot. Bonds7

About tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 58216048) has the molecular formula C24H27Cl2N3O3S and a molecular weight of 508.47 g/mol. Its IUPAC name is tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
PubChem CID58216048
Molecular FormulaC24H27Cl2N3O3S
Molecular Weight508.47 g/mol
Exact Mass507.12
IUPAC Nametert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
SMILESCc1csc(N(C)Cc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C24H27Cl2N3O3S/c1-15-14-33-23(27-15)28(5)13-20-18(25)12-19(26)21(30)29(20)11-10-16-6-8-17(9-7-16)22(31)32-24(2,3)4/h6-9,12,14H,10-11,13H2,1-5H3
InChIKeyJALBMXUADSZPDD-UHFFFAOYSA-N
XLogP5.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 58216048) is tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is Cc1csc(N(C)Cc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
The InChIKey is JALBMXUADSZPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3S/c1-15-14-33-23(27-15)28(5)13-20-18(25)12-19(26)21(30)29(20)11-10-16-6-8-17(9-7-16)22(31)32-24(2,3)4/h6-9,12,14H,10-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 508.47 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58216048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).