3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one

C29H32N4OS — CID 92969661

About 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one

3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one (PubChem CID 92969661) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
• PubChem CID: 92969661
• Molecular Formula: C29H32N4OS
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.23
• IUPAC Name: 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
• SMILES: Cc1ccc2c(c1)[C@H](N1CCN(CCCn3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CS2
• InChI: InChI=1S/C29H32N4OS/c1-21-11-12-27-24(19-21)28(23-8-3-2-7-22(23)20-35-27)32-17-15-31(16-18-32)13-6-14-33-26-10-5-4-9-25(26)30-29(33)34/h2-5,7-12,19,28H,6,13-18,20H2,1H3,(H,30,34)/t28-/m1/s1
• InChIKey: SBMXQZNPYGSVFF-MUUNZHRXSA-N
• XLogP: 5.04
• TPSA: 44.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one (CID 92969661) is 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one is Cc1ccc2c(c1)[C@H](N1CCN(CCCn3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CS2.

What is the InChIKey of 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?

The InChIKey is SBMXQZNPYGSVFF-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-21-11-12-27-24(19-21)28(23-8-3-2-7-22(23)20-35-27)32-17-15-31(16-18-32)13-6-14-33-26-10-5-4-9-25(26)30-29(33)34/h2-5,7-12,19,28H,6,13-18,20H2,1H3,(H,30,34)/t28-/m1/s1.

What are the key properties of 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?

3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one has a molecular weight of 484.67 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 92969661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).