2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

C28H32N4O2S — CID 71250765

IUPAC2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1ccc2ccccc2c1
InChIInChI=1S/C28H32N4O2S/c1-28(2,3)32-26(22-9-8-20-6-4-5-7-21(20)14-22)24(17-30-32)27-31-23(18-35-27)15-25(33)29-16-19-10-12-34-13-11-19/h4-9,14,17-19H,10-13,15-16H2,1-3H3,(H,29,33)
InChIKeyPFEIVXIKJPOWSG-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.67
Rot. Bonds6

About 2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 71250765) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is 2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
PubChem CID71250765
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC Name2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1ccc2ccccc2c1
InChIInChI=1S/C28H32N4O2S/c1-28(2,3)32-26(22-9-8-20-6-4-5-7-21(20)14-22)24(17-30-32)27-31-23(18-35-27)15-25(33)29-16-19-10-12-34-13-11-19/h4-9,14,17-19H,10-13,15-16H2,1-3H3,(H,29,33)
InChIKeyPFEIVXIKJPOWSG-UHFFFAOYSA-N
XLogP5.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (CID 71250765) is 2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is CC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1ccc2ccccc2c1.
What is the InChIKey of 2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is PFEIVXIKJPOWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-28(2,3)32-26(22-9-8-20-6-4-5-7-21(20)14-22)24(17-30-32)27-31-23(18-35-27)15-25(33)29-16-19-10-12-34-13-11-19/h4-9,14,17-19H,10-13,15-16H2,1-3H3,(H,29,33).
What are the key properties of 2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 488.66 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 71250765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).