N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride

C24H32ClFN6O2S2 — CID 178178745

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride (PubChem CID 178178745) has the molecular formula C24H32ClFN6O2S2 and a molecular weight of 555.15 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride
• PubChem CID: 178178745
• Molecular Formula: C24H32ClFN6O2S2
• Molecular Weight: 555.15 g/mol
• Exact Mass: 554.17
• IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C3CCNCC3)sc2-c2ccnc(N)n2)c1F.Cl
• InChI: InChI=1S/C24H31FN6O2S2.ClH/c1-4-14-35(32,33)31-17-7-5-6-16(19(17)25)20-21(18-10-13-28-23(26)29-18)34-22(30-20)24(2,3)15-8-11-27-12-9-15;/h5-7,10,13,15,27,31H,4,8-9,11-12,14H2,1-3H3,(H2,26,28,29);1H
• InChIKey: NJGLDIFXHRLKTK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.15
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride?

The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride (CID 178178745) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride.

What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride?

The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C3CCNCC3)sc2-c2ccnc(N)n2)c1F.Cl.

What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride?

The InChIKey is NJGLDIFXHRLKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2S2.ClH/c1-4-14-35(32,33)31-17-7-5-6-16(19(17)25)20-21(18-10-13-28-23(26)29-18)34-22(30-20)24(2,3)15-8-11-27-12-9-15;/h5-7,10,13,15,27,31H,4,8-9,11-12,14H2,1-3H3,(H2,26,28,29);1H.

What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride?

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride has a molecular weight of 555.15 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 178178745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).