2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

C13H16N4OS2 — CID 5035237

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESCC(C)(C)c1csc(SCC(=O)Nc2ncccn2)n1
InChIInChI=1S/C13H16N4OS2/c1-13(2,3)9-7-19-12(16-9)20-8-10(18)17-11-14-5-4-6-15-11/h4-7H,8H2,1-3H3,(H,14,15,17,18)
InChIKeyRJXVQLCVABVKBB-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.96
Rot. Bonds4

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (PubChem CID 5035237) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
PubChem CID5035237
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESCC(C)(C)c1csc(SCC(=O)Nc2ncccn2)n1
InChIInChI=1S/C13H16N4OS2/c1-13(2,3)9-7-19-12(16-9)20-8-10(18)17-11-14-5-4-6-15-11/h4-7H,8H2,1-3H3,(H,14,15,17,18)
InChIKeyRJXVQLCVABVKBB-UHFFFAOYSA-N
XLogP2.96
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (CID 5035237) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is CC(C)(C)c1csc(SCC(=O)Nc2ncccn2)n1.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The InChIKey is RJXVQLCVABVKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-13(2,3)9-7-19-12(16-9)20-8-10(18)17-11-14-5-4-6-15-11/h4-7H,8H2,1-3H3,(H,14,15,17,18).
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide has a molecular weight of 308.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 5035237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).