ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate

C22H25ClN6O3S2 — CID 126741297

About ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate

ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate (PubChem CID 126741297) has the molecular formula C22H25ClN6O3S2 and a molecular weight of 521.07 g/mol. Its IUPAC name is ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate
• PubChem CID: 126741297
• Molecular Formula: C22H25ClN6O3S2
• Molecular Weight: 521.07 g/mol
• Exact Mass: 520.11
• IUPAC Name: ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cs4)cs3)cn2)C[C@@H]1C
• InChI: InChI=1S/C22H25ClN6O3S2/c1-3-32-20(30)4-5-28-6-7-29(11-14(28)2)19-10-24-16(9-25-19)21(31)27-22-26-17(13-34-22)18-8-15(23)12-33-18/h8-10,12-14H,3-7,11H2,1-2H3,(H,26,27,31)/t14-/m0/s1
• InChIKey: AOHCGQJYWSCDKQ-AWEZNQCLSA-N
• XLogP: 4.03
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.07
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate (CID 126741297) is ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cs4)cs3)cn2)C[C@@H]1C.

What is the InChIKey of ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate?

The InChIKey is AOHCGQJYWSCDKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25ClN6O3S2/c1-3-32-20(30)4-5-28-6-7-29(11-14(28)2)19-10-24-16(9-25-19)21(31)27-22-26-17(13-34-22)18-8-15(23)12-33-18/h8-10,12-14H,3-7,11H2,1-2H3,(H,26,27,31)/t14-/m0/s1.

What are the key properties of ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate?

ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate has a molecular weight of 521.07 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate is sourced from PubChem (CID 126741297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).