5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide

C13H13BrClN3OS — CID 62000856

IUPAC5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)c2cc(Br)cnc2Cl)n1
InChIInChI=1S/C13H13BrClN3OS/c1-13(2,3)9-6-20-12(17-9)18-11(19)8-4-7(14)5-16-10(8)15/h4-6H,1-3H3,(H,17,18,19)
InChIKeyXVDDPRHFBPGXQI-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.50
Rot. Bonds2

About 5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide

5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide (PubChem CID 62000856) has the molecular formula C13H13BrClN3OS and a molecular weight of 374.69 g/mol. Its IUPAC name is 5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide
PubChem CID62000856
Molecular FormulaC13H13BrClN3OS
Molecular Weight374.69 g/mol
Exact Mass372.97
IUPAC Name5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)c2cc(Br)cnc2Cl)n1
InChIInChI=1S/C13H13BrClN3OS/c1-13(2,3)9-6-20-12(17-9)18-11(19)8-4-7(14)5-16-10(8)15/h4-6H,1-3H3,(H,17,18,19)
InChIKeyXVDDPRHFBPGXQI-UHFFFAOYSA-N
XLogP4.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide (CID 62000856) is 5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide is CC(C)(C)c1csc(NC(=O)c2cc(Br)cnc2Cl)n1.
What is the InChIKey of 5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide?
The InChIKey is XVDDPRHFBPGXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3OS/c1-13(2,3)9-6-20-12(17-9)18-11(19)8-4-7(14)5-16-10(8)15/h4-6H,1-3H3,(H,17,18,19).
What are the key properties of 5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide?
5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide has a molecular weight of 374.69 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 62000856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).