[2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone

C23H30N4O4S — CID 118911289

About [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone

[2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 118911289) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
• PubChem CID: 118911289
• Molecular Formula: C23H30N4O4S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.20
• IUPAC Name: [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
• SMILES: C[C@@H](c1ccc2c(c1)OCCO2)N1CCN(c2ncc(C(=O)N3CCC(O)CC3)s2)CC1
• InChI: InChI=1S/C23H30N4O4S/c1-16(17-2-3-19-20(14-17)31-13-12-30-19)25-8-10-27(11-9-25)23-24-15-21(32-23)22(29)26-6-4-18(28)5-7-26/h2-3,14-16,18,28H,4-13H2,1H3/t16-/m0/s1
• InChIKey: VZIHYWYYVDGLFJ-INIZCTEOSA-N
• XLogP: 2.39
• TPSA: 78.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone?

The IUPAC name of [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 118911289) is [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone.

What is the SMILES notation for [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone?

The canonical SMILES for [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone is C[C@@H](c1ccc2c(c1)OCCO2)N1CCN(c2ncc(C(=O)N3CCC(O)CC3)s2)CC1.

What is the InChIKey of [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone?

The InChIKey is VZIHYWYYVDGLFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-16(17-2-3-19-20(14-17)31-13-12-30-19)25-8-10-27(11-9-25)23-24-15-21(32-23)22(29)26-6-4-18(28)5-7-26/h2-3,14-16,18,28H,4-13H2,1H3/t16-/m0/s1.

What are the key properties of [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone?

[2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 458.58 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 118911289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).