3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid

C25H31ClN6O3S2 — CID 160527756

About 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid

3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid (PubChem CID 160527756) has the molecular formula C25H31ClN6O3S2 and a molecular weight of 563.15 g/mol. Its IUPAC name is 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
• PubChem CID: 160527756
• Molecular Formula: C25H31ClN6O3S2
• Molecular Weight: 563.15 g/mol
• Exact Mass: 562.16
• IUPAC Name: 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
• SMILES: CCN(C)Cc1sc(CC(=O)c2cnc(N3CCN(CCC(=O)O)[C@@H](C)C3)cn2)nc1-c1cc(Cl)cs1
• InChI: InChI=1S/C25H31ClN6O3S2/c1-4-30(3)14-21-25(20-9-17(26)15-36-20)29-23(37-21)10-19(33)18-11-28-22(12-27-18)32-8-7-31(16(2)13-32)6-5-24(34)35/h9,11-12,15-16H,4-8,10,13-14H2,1-3H3,(H,34,35)/t16-/m0/s1
• InChIKey: QVDBBSPJABIWNX-INIZCTEOSA-N
• XLogP: 4.18
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.15
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid (CID 160527756) is 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid is CCN(C)Cc1sc(CC(=O)c2cnc(N3CCN(CCC(=O)O)[C@@H](C)C3)cn2)nc1-c1cc(Cl)cs1.

What is the InChIKey of 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?

The InChIKey is QVDBBSPJABIWNX-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31ClN6O3S2/c1-4-30(3)14-21-25(20-9-17(26)15-36-20)29-23(37-21)10-19(33)18-11-28-22(12-27-18)32-8-7-31(16(2)13-32)6-5-24(34)35/h9,11-12,15-16H,4-8,10,13-14H2,1-3H3,(H,34,35)/t16-/m0/s1.

What are the key properties of 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?

3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid has a molecular weight of 563.15 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[5-[2-[4-(4-chlorothiophen-2-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 160527756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).