[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C25H21N5O4S — CID 25484143

About [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 25484143) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
• PubChem CID: 25484143
• Molecular Formula: C25H21N5O4S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.13
• IUPAC Name: [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
• SMILES: O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C25H21N5O4S/c31-24(19-15-33-17-6-2-3-7-18(17)34-19)29-11-13-30(14-12-29)25(32)22-21(26-9-10-27-22)23-28-16-5-1-4-8-20(16)35-23/h1-10,19H,11-15H2/t19-/m1/s1
• InChIKey: PHFANZZLSXSQSO-LJQANCHMSA-N
• XLogP: 2.88
• TPSA: 97.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?

The IUPAC name of [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 25484143) is [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

What is the SMILES notation for [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?

The canonical SMILES for [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.

What is the InChIKey of [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?

The InChIKey is PHFANZZLSXSQSO-LJQANCHMSA-N. The full InChI is InChI=1S/C25H21N5O4S/c31-24(19-15-33-17-6-2-3-7-18(17)34-19)29-11-13-30(14-12-29)25(32)22-21(26-9-10-27-22)23-28-16-5-1-4-8-20(16)35-23/h1-10,19H,11-15H2/t19-/m1/s1.

What are the key properties of [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?

[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 487.54 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 25484143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).