3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide

C18H13Cl4N3OS — CID 16550206

IUPAC3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCc1cc(C)c(-c2csc(NC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)n2)c(C)c1
InChIInChI=1S/C18H13Cl4N3OS/c1-7-4-8(2)11(9(3)5-7)10-6-27-18(23-10)25-17(26)15-13(20)12(19)14(21)16(22)24-15/h4-6H,1-3H3,(H,23,25,26)
InChIKeyOVMQCZPXOTYZQP-UHFFFAOYSA-N
MW461.20 g/mol
LogP7.00
Rot. Bonds3

About 3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide

3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide (PubChem CID 16550206) has the molecular formula C18H13Cl4N3OS and a molecular weight of 461.20 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
PubChem CID16550206
Molecular FormulaC18H13Cl4N3OS
Molecular Weight461.20 g/mol
Exact Mass458.95
IUPAC Name3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCc1cc(C)c(-c2csc(NC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)n2)c(C)c1
InChIInChI=1S/C18H13Cl4N3OS/c1-7-4-8(2)11(9(3)5-7)10-6-27-18(23-10)25-17(26)15-13(20)12(19)14(21)16(22)24-15/h4-6H,1-3H3,(H,23,25,26)
InChIKeyOVMQCZPXOTYZQP-UHFFFAOYSA-N
XLogP7.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.20
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 16952118
3,5-dimethyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 2649223
4-phenyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4220609
5-methyl-1-propan-2-yl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 121061487
4-acetamido-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide;molecular hydrogen
CID 144822338
1-(2-chlorophenyl)-3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]urea
CID 121080465
2-(4-methylphenyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 43951110
4-chloro-N-[3-oxo-3-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]propyl]benzamide
CID 16550158
N-methyl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
CID 60642187
2,3,4-trimethoxy-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8914262
1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide
CID 9022855
2-methyl-3-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8914285

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of 3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide (CID 16550206) is 3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide is Cc1cc(C)c(-c2csc(NC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)n2)c(C)c1.
What is the InChIKey of 3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is OVMQCZPXOTYZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl4N3OS/c1-7-4-8(2)11(9(3)5-7)10-6-27-18(23-10)25-17(26)15-13(20)12(19)14(21)16(22)24-15/h4-6H,1-3H3,(H,23,25,26).
What are the key properties of 3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide?
3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 461.20 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 16550206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).