3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C28H32N4O3S — CID 123426775

About 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 123426775) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 123426775
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc2c(c1)OCO2)N1CCCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
• InChI: InChI=1S/C28H32N4O3S/c33-27(11-9-21-8-10-24-25(19-21)35-20-34-24)32-13-4-3-5-22(32)12-14-30-15-17-31(18-16-30)28-23-6-1-2-7-26(23)36-29-28/h1-2,6-11,19,22H,3-5,12-18,20H2/t22-/m1/s1
• InChIKey: VGTKUYNXTWXRPG-JOCHJYFZSA-N
• XLogP: 4.63
• TPSA: 58.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 123426775) is 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)N1CCCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is VGTKUYNXTWXRPG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32N4O3S/c33-27(11-9-21-8-10-24-25(19-21)35-20-34-24)32-13-4-3-5-22(32)12-14-30-15-17-31(18-16-30)28-23-6-1-2-7-26(23)36-29-28/h1-2,6-11,19,22H,3-5,12-18,20H2/t22-/m1/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 504.66 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123426775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).