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

C26H34ClN7O2S2 — CID 172723558

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

3-[(2R)-4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid (PubChem CID 172723558) has the molecular formula C26H34ClN7O2S2 and a molecular weight of 576.19 g/mol. Its IUPAC name is 3-[(2R)-4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
• PubChem CID: 172723558
• Molecular Formula: C26H34ClN7O2S2
• Molecular Weight: 576.19 g/mol
• Exact Mass: 575.19
• IUPAC Name: 3-[(2R)-4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
• SMILES: C[C@@H]1CN(c2cnc(CNc3nc(-c4cc(Cl)cs4)c(CN(C)CC4CC4)s3)cn2)CCN1CCC(=O)O
• InChI: InChI=1S/C26H34ClN7O2S2/c1-17-13-34(8-7-33(17)6-5-24(35)36)23-12-28-20(10-29-23)11-30-26-31-25(21-9-19(27)16-37-21)22(38-26)15-32(2)14-18-3-4-18/h9-10,12,16-18H,3-8,11,13-15H2,1-2H3,(H,30,31)(H,35,36)/t17-/m1/s1
• InChIKey: GVNIELJWSXKMNY-QGZVFWFLSA-N
• XLogP: 4.75
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.19
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid (CID 172723558) is 3-[(2R)-4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[(2R)-4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid is C[C@@H]1CN(c2cnc(CNc3nc(-c4cc(Cl)cs4)c(CN(C)CC4CC4)s3)cn2)CCN1CCC(=O)O.

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

The InChIKey is GVNIELJWSXKMNY-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H34ClN7O2S2/c1-17-13-34(8-7-33(17)6-5-24(35)36)23-12-28-20(10-29-23)11-30-26-31-25(21-9-19(27)16-37-21)22(38-26)15-32(2)14-18-3-4-18/h9-10,12,16-18H,3-8,11,13-15H2,1-2H3,(H,30,31)(H,35,36)/t17-/m1/s1.

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

3-[(2R)-4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid has a molecular weight of 576.19 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-[5-[[[4-(4-chlorothiophen-2-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 172723558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).