N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide

C21H19ClN6OS — CID 56534371

IUPACN-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n(-c2ncccn2)n1
InChIInChI=1S/C21H19ClN6OS/c1-21(2,3)16-11-17(28(27-16)20-23-9-4-10-24-20)26-18(29)15-12-30-19(25-15)13-5-7-14(22)8-6-13/h4-12H,1-3H3,(H,26,29)
InChIKeyXSBWZVYLEODRRH-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.99
Rot. Bonds4

About N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide

N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 56534371) has the molecular formula C21H19ClN6OS and a molecular weight of 438.94 g/mol. Its IUPAC name is N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID56534371
Molecular FormulaC21H19ClN6OS
Molecular Weight438.94 g/mol
Exact Mass438.10
IUPAC NameN-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n(-c2ncccn2)n1
InChIInChI=1S/C21H19ClN6OS/c1-21(2,3)16-11-17(28(27-16)20-23-9-4-10-24-20)26-18(29)15-12-30-19(25-15)13-5-7-14(22)8-6-13/h4-12H,1-3H3,(H,26,29)
InChIKeyXSBWZVYLEODRRH-UHFFFAOYSA-N
XLogP4.99
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2,4-dichlorobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide (CID 56534371) is N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide is CC(C)(C)c1cc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n(-c2ncccn2)n1.
What is the InChIKey of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XSBWZVYLEODRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6OS/c1-21(2,3)16-11-17(28(27-16)20-23-9-4-10-24-20)26-18(29)15-12-30-19(25-15)13-5-7-14(22)8-6-13/h4-12H,1-3H3,(H,26,29).
What are the key properties of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide?
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 438.94 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56534371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).