2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone

C25H30BrN3OS2 — CID 161051659

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

2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone (PubChem CID 161051659) has the molecular formula C25H30BrN3OS2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone
• PubChem CID: 161051659
• Molecular Formula: C25H30BrN3OS2
• Molecular Weight: 532.57 g/mol
• Exact Mass: 531.10
• IUPAC Name: 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone
• SMILES: O=C(CC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1sccc1Br
• InChI: InChI=1S/C25H30BrN3OS2/c26-21-10-16-31-24(21)22(30)17-19-7-5-18(6-8-19)9-11-28-12-14-29(15-13-28)25-20-3-1-2-4-23(20)32-27-25/h1-4,10,16,18-19H,5-9,11-15,17H2
• InChIKey: UCFHTVUOPLIAIE-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 36.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	6.71
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-(3-bromothiophen-2-yl)ethanone?

The IUPAC name of 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone (CID 161051659) is 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone.

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

The canonical SMILES for 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone is O=C(CC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1sccc1Br.

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

The InChIKey is UCFHTVUOPLIAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3OS2/c26-21-10-16-31-24(21)22(30)17-19-7-5-18(6-8-19)9-11-28-12-14-29(15-13-28)25-20-3-1-2-4-23(20)32-27-25/h1-4,10,16,18-19H,5-9,11-15,17H2.

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

2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone has a molecular weight of 532.57 g/mol, XLogP of 6.71, 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-(3-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 161051659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).