1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

C25H27FN8O2S2 — CID 177307485

About 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 177307485) has the molecular formula C25H27FN8O2S2 and a molecular weight of 554.68 g/mol. Its IUPAC name is 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 177307485
• Molecular Formula: C25H27FN8O2S2
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.17
• IUPAC Name: 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• SMILES: CCN(CC)c1nc2ccc(-c3nc(Nc4nc(C(=O)N5CCN(C(C)=O)CC5)cs4)ncc3F)cc2s1
• InChI: InChI=1S/C25H27FN8O2S2/c1-4-32(5-2)25-29-18-7-6-16(12-20(18)38-25)21-17(26)13-27-23(30-21)31-24-28-19(14-37-24)22(36)34-10-8-33(9-11-34)15(3)35/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,27,28,30,31)
• InChIKey: ITVQKTGRUDCIQM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 107.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (CID 177307485) is 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is CCN(CC)c1nc2ccc(-c3nc(Nc4nc(C(=O)N5CCN(C(C)=O)CC5)cs4)ncc3F)cc2s1.

What is the InChIKey of 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is ITVQKTGRUDCIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2S2/c1-4-32(5-2)25-29-18-7-6-16(12-20(18)38-25)21-17(26)13-27-23(30-21)31-24-28-19(14-37-24)22(36)34-10-8-33(9-11-34)15(3)35/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,27,28,30,31).

What are the key properties of 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 554.68 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 177307485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).