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

C13H14ClN3OS — CID 4121373

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)c2cccnc2Cl)n1
InChIInChI=1S/C13H14ClN3OS/c1-13(2,3)9-7-19-12(16-9)17-11(18)8-5-4-6-15-10(8)14/h4-7H,1-3H3,(H,16,17,18)
InChIKeyZOOSMFYDLWNTOB-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.74
Rot. Bonds2

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

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide (PubChem CID 4121373) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide
PubChem CID4121373
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)c2cccnc2Cl)n1
InChIInChI=1S/C13H14ClN3OS/c1-13(2,3)9-7-19-12(16-9)17-11(18)8-5-4-6-15-10(8)14/h4-7H,1-3H3,(H,16,17,18)
InChIKeyZOOSMFYDLWNTOB-UHFFFAOYSA-N
XLogP3.74
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.74
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 N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide (CID 4121373) is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide is CC(C)(C)c1csc(NC(=O)c2cccnc2Cl)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide?
The InChIKey is ZOOSMFYDLWNTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-13(2,3)9-7-19-12(16-9)17-11(18)8-5-4-6-15-10(8)14/h4-7H,1-3H3,(H,16,17,18).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide has a molecular weight of 295.80 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 4121373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).