1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine

C24H34N4S — CID 167218480

About 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine

1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine (PubChem CID 167218480) has the molecular formula C24H34N4S and a molecular weight of 410.63 g/mol. Its IUPAC name is 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine
• PubChem CID: 167218480
• Molecular Formula: C24H34N4S
• Molecular Weight: 410.63 g/mol
• Exact Mass: 410.25
• IUPAC Name: 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine
• SMILES: C=C(NC1CC=C(CCN2CCN(c3cccc4sccc34)CC2)CC1)N(C)C
• InChI: InChI=1S/C24H34N4S/c1-19(26(2)3)25-21-9-7-20(8-10-21)11-13-27-14-16-28(17-15-27)23-5-4-6-24-22(23)12-18-29-24/h4-7,12,18,21,25H,1,8-11,13-17H2,2-3H3
• InChIKey: ACHWHOMRFLTSLP-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 21.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine?

The IUPAC name of 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine (CID 167218480) is 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine.

What is the SMILES notation for 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine?

The canonical SMILES for 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine is C=C(NC1CC=C(CCN2CCN(c3cccc4sccc34)CC2)CC1)N(C)C.

What is the InChIKey of 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine?

The InChIKey is ACHWHOMRFLTSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4S/c1-19(26(2)3)25-21-9-7-20(8-10-21)11-13-27-14-16-28(17-15-27)23-5-4-6-24-22(23)12-18-29-24/h4-7,12,18,21,25H,1,8-11,13-17H2,2-3H3.

What are the key properties of 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine?

1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine has a molecular weight of 410.63 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine is sourced from PubChem (CID 167218480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).