2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone

C25H31N3OS2 — CID 158439298

About 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone

2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone (PubChem CID 158439298) has the molecular formula C25H31N3OS2 and a molecular weight of 453.68 g/mol. Its IUPAC name is 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone
• PubChem CID: 158439298
• Molecular Formula: C25H31N3OS2
• Molecular Weight: 453.68 g/mol
• Exact Mass: 453.19
• IUPAC Name: 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone
• SMILES: O=C(CC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccs1
• InChI: InChI=1S/C25H31N3OS2/c29-22(24-6-3-17-30-24)18-20-9-7-19(8-10-20)11-12-27-13-15-28(16-14-27)25-21-4-1-2-5-23(21)31-26-25/h1-6,17,19-20H,7-16,18H2
• InChIKey: HCPPMNFUBFTXGB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 36.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone?

The IUPAC name of 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone (CID 158439298) is 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone.

What is the SMILES notation for 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone?

The canonical SMILES for 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone is O=C(CC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccs1.

What is the InChIKey of 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone?

The InChIKey is HCPPMNFUBFTXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS2/c29-22(24-6-3-17-30-24)18-20-9-7-19(8-10-20)11-12-27-13-15-28(16-14-27)25-21-4-1-2-5-23(21)31-26-25/h1-6,17,19-20H,7-16,18H2.

What are the key properties of 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone?

2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone has a molecular weight of 453.68 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 158439298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).