N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine

C25H27F3N6O3S2 — CID 164852526

About N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine

N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine (PubChem CID 164852526) has the molecular formula C25H27F3N6O3S2 and a molecular weight of 580.66 g/mol. Its IUPAC name is N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
• PubChem CID: 164852526
• Molecular Formula: C25H27F3N6O3S2
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.15
• IUPAC Name: N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
• SMILES: Cc1noc(C)c1-c1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C(F)(F)F)cccc34)CC2)s1
• InChI: InChI=1S/C25H27F3N6O3S2/c1-15(31-24-18-5-4-6-19(25(26,27)28)23(18)29-14-30-24)13-33-9-11-34(12-10-33)39(35,36)21-8-7-20(38-21)22-16(2)32-37-17(22)3/h4-8,14-15H,9-13H2,1-3H3,(H,29,30,31)/t15-/m0/s1
• InChIKey: VVLSSMXFOOOHKE-HNNXBMFYSA-N
• XLogP: 4.79
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?

The IUPAC name of N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine (CID 164852526) is N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine.

What is the SMILES notation for N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?

The canonical SMILES for N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine is Cc1noc(C)c1-c1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C(F)(F)F)cccc34)CC2)s1.

What is the InChIKey of N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?

The InChIKey is VVLSSMXFOOOHKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S2/c1-15(31-24-18-5-4-6-19(25(26,27)28)23(18)29-14-30-24)13-33-9-11-34(12-10-33)39(35,36)21-8-7-20(38-21)22-16(2)32-37-17(22)3/h4-8,14-15H,9-13H2,1-3H3,(H,29,30,31)/t15-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?

N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 580.66 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 164852526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).