2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C20H26FN3O3S — CID 55376313

IUPAC2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(=O)c1ccc(SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(F)c1
InChIInChI=1S/C20H26FN3O3S/c1-15(25)16-4-5-18(17(21)12-16)28-14-20(27)24-10-8-22(9-11-24)13-19(26)23-6-2-3-7-23/h4-5,12H,2-3,6-11,13-14H2,1H3
InChIKeyRSJWPJOVWTUWAR-UHFFFAOYSA-N
MW407.51 g/mol
LogP1.89
Rot. Bonds6

About 2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 55376313) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID55376313
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(=O)c1ccc(SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(F)c1
InChIInChI=1S/C20H26FN3O3S/c1-15(25)16-4-5-18(17(21)12-16)28-14-20(27)24-10-8-22(9-11-24)13-19(26)23-6-2-3-7-23/h4-5,12H,2-3,6-11,13-14H2,1H3
InChIKeyRSJWPJOVWTUWAR-UHFFFAOYSA-N
XLogP1.89
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 55376313) is 2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is CC(=O)c1ccc(SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(F)c1.
What is the InChIKey of 2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is RSJWPJOVWTUWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-15(25)16-4-5-18(17(21)12-16)28-14-20(27)24-10-8-22(9-11-24)13-19(26)23-6-2-3-7-23/h4-5,12H,2-3,6-11,13-14H2,1H3.
What are the key properties of 2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 407.51 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 55376313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).