tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate

C24H28N6O3S — CID 58707048

About tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate

tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate (PubChem CID 58707048) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate
• PubChem CID: 58707048
• Molecular Formula: C24H28N6O3S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.19
• IUPAC Name: tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate
• SMILES: Cc1ccnc(Nc2cccc(-c3cnc(N4CCN(CC(=O)OC(C)(C)C)C(=O)C4)s3)n2)c1
• InChI: InChI=1S/C24H28N6O3S/c1-16-8-9-25-20(12-16)28-19-7-5-6-17(27-19)18-13-26-23(34-18)30-11-10-29(21(31)14-30)15-22(32)33-24(2,3)4/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,25,27,28)
• InChIKey: MOYCITNMHRTPEK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate (CID 58707048) is tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate is Cc1ccnc(Nc2cccc(-c3cnc(N4CCN(CC(=O)OC(C)(C)C)C(=O)C4)s3)n2)c1.

What is the InChIKey of tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate?

The InChIKey is MOYCITNMHRTPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-16-8-9-25-20(12-16)28-19-7-5-6-17(27-19)18-13-26-23(34-18)30-11-10-29(21(31)14-30)15-22(32)33-24(2,3)4/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,25,27,28).

What are the key properties of tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate?

tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 480.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 58707048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).