1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one

C20H25N3O3S — CID 155378039

About 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one

1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one (PubChem CID 155378039) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one
• PubChem CID: 155378039
• Molecular Formula: C20H25N3O3S
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.16
• IUPAC Name: 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one
• SMILES: CCCC(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
• InChI: InChI=1S/C20H25N3O3S/c1-3-4-16(24)19-12-21-20(27-19)23-9-7-22(8-10-23)14(2)15-5-6-17-18(11-15)26-13-25-17/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3
• InChIKey: VHYKWCRXOAKCBM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one?

The IUPAC name of 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one (CID 155378039) is 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one.

What is the SMILES notation for 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one?

The canonical SMILES for 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one is CCCC(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1.

What is the InChIKey of 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one?

The InChIKey is VHYKWCRXOAKCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-4-16(24)19-12-21-20(27-19)23-9-7-22(8-10-23)14(2)15-5-6-17-18(11-15)26-13-25-17/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3.

What are the key properties of 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one?

1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 387.51 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 155378039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).