1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone

C24H21FN4O3S2 — CID 20933225

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone (PubChem CID 20933225) has the molecular formula C24H21FN4O3S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
• PubChem CID: 20933225
• Molecular Formula: C24H21FN4O3S2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.10
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1ncnc2c1sc1cccc(F)c12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C24H21FN4O3S2/c25-16-2-1-3-19-21(16)22-23(34-19)24(27-13-26-22)33-12-20(30)29-8-6-28(7-9-29)11-15-4-5-17-18(10-15)32-14-31-17/h1-5,10,13H,6-9,11-12,14H2
• InChIKey: VVZLRLRQFWTFCM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 67.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone (CID 20933225) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone is O=C(CSc1ncnc2c1sc1cccc(F)c12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?

The InChIKey is VVZLRLRQFWTFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S2/c25-16-2-1-3-19-21(16)22-23(34-19)24(27-13-26-22)33-12-20(30)29-8-6-28(7-9-29)11-15-4-5-17-18(10-15)32-14-31-17/h1-5,10,13H,6-9,11-12,14H2.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone has a molecular weight of 496.59 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 20933225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).