3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile

C26H32N8O2S2 — CID 123673507

About 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile

3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 123673507) has the molecular formula C26H32N8O2S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile
• PubChem CID: 123673507
• Molecular Formula: C26H32N8O2S2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.21
• IUPAC Name: 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile
• SMILES: CN1CCN(c2ncc(S(=O)(=O)N3CCN(Cc4cncn4C4CCc5ccc(C#N)cc54)CC3)s2)CC1
• InChI: InChI=1S/C26H32N8O2S2/c1-30-6-10-32(11-7-30)26-29-17-25(37-26)38(35,36)33-12-8-31(9-13-33)18-22-16-28-19-34(22)24-5-4-21-3-2-20(15-27)14-23(21)24/h2-3,14,16-17,19,24H,4-13,18H2,1H3
• InChIKey: KOXPMNSXPZMVMR-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 101.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile?

The IUPAC name of 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile (CID 123673507) is 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile.

What is the SMILES notation for 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile?

The canonical SMILES for 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile is CN1CCN(c2ncc(S(=O)(=O)N3CCN(Cc4cncn4C4CCc5ccc(C#N)cc54)CC3)s2)CC1.

What is the InChIKey of 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile?

The InChIKey is KOXPMNSXPZMVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2S2/c1-30-6-10-32(11-7-30)26-29-17-25(37-26)38(35,36)33-12-8-31(9-13-33)18-22-16-28-19-34(22)24-5-4-21-3-2-20(15-27)14-23(21)24/h2-3,14,16-17,19,24H,4-13,18H2,1H3.

What are the key properties of 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile?

3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 552.73 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperazin-1-yl]methyl]imidazol-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 123673507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).