7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one

C29H35N3O3S — CID 86275199

About 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one

7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one (PubChem CID 86275199) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one.

Molecular Properties

• Compound Name: 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
• PubChem CID: 86275199
• Molecular Formula: C29H35N3O3S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.24
• IUPAC Name: 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
• SMILES: O=C1CC2(CCCCC2)Oc2cc(OCCCCN3CCN(c4nsc5ccccc45)CC3)ccc21
• InChI: InChI=1S/C29H35N3O3S/c33-25-21-29(12-4-1-5-13-29)35-26-20-22(10-11-23(25)26)34-19-7-6-14-31-15-17-32(18-16-31)28-24-8-2-3-9-27(24)36-30-28/h2-3,8-11,20H,1,4-7,12-19,21H2
• InChIKey: MVVMJBIMCXARLG-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?

The IUPAC name of 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one (CID 86275199) is 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one.

What is the SMILES notation for 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?

The canonical SMILES for 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one is O=C1CC2(CCCCC2)Oc2cc(OCCCCN3CCN(c4nsc5ccccc45)CC3)ccc21.

What is the InChIKey of 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?

The InChIKey is MVVMJBIMCXARLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c33-25-21-29(12-4-1-5-13-29)35-26-20-22(10-11-23(25)26)34-19-7-6-14-31-15-17-32(18-16-31)28-24-8-2-3-9-27(24)36-30-28/h2-3,8-11,20H,1,4-7,12-19,21H2.

What are the key properties of 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?

7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one has a molecular weight of 505.68 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 86275199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).