[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone

C32H39N5O2S — CID 56934549

About [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone

[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone (PubChem CID 56934549) has the molecular formula C32H39N5O2S and a molecular weight of 557.76 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone.

Molecular Properties

• Compound Name: [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone
• PubChem CID: 56934549
• Molecular Formula: C32H39N5O2S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.28
• IUPAC Name: [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone
• SMILES: COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)[C@@H](c3ccsc3)C2)cc1
• InChI: InChI=1S/C32H39N5O2S/c1-32(2,23-8-11-25(39-3)12-9-23)35-24-10-13-26(27(20-24)22-14-19-40-21-22)30(38)36-15-17-37(18-16-36)31-33-28-6-4-5-7-29(28)34-31/h4-9,11-12,14,19,21,24,26-27,35H,10,13,15-18,20H2,1-3H3,(H,33,34)/t24-,26+,27-/m1/s1
• InChIKey: QKADSHKUXVGWTL-FXVJXKIMSA-N
• XLogP: 5.76
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone?

The IUPAC name of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone (CID 56934549) is [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone.

What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone?

The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone is COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)[C@@H](c3ccsc3)C2)cc1.

What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone?

The InChIKey is QKADSHKUXVGWTL-FXVJXKIMSA-N. The full InChI is InChI=1S/C32H39N5O2S/c1-32(2,23-8-11-25(39-3)12-9-23)35-24-10-13-26(27(20-24)22-14-19-40-21-22)30(38)36-15-17-37(18-16-36)31-33-28-6-4-5-7-29(28)34-31/h4-9,11-12,14,19,21,24,26-27,35H,10,13,15-18,20H2,1-3H3,(H,33,34)/t24-,26+,27-/m1/s1.

What are the key properties of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone?

[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone has a molecular weight of 557.76 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone is sourced from PubChem (CID 56934549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).