1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone

C23H28FN3O4S — CID 155554971

IUPAC1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3CCOC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C23H28FN3O4S/c1-18(28)25-9-11-26(12-10-25)21-8-7-20(22(24)15-21)16-27-13-14-31-17-23(32(27,29)30)19-5-3-2-4-6-19/h2-8,15,23H,9-14,16-17H2,1H3/t23-/m1/s1
InChIKeyOFAQRKNBHQPFMM-HSZRJFAPSA-N
MW461.56 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone

1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone (PubChem CID 155554971) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
PubChem CID155554971
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3CCOC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C23H28FN3O4S/c1-18(28)25-9-11-26(12-10-25)21-8-7-20(22(24)15-21)16-27-13-14-31-17-23(32(27,29)30)19-5-3-2-4-6-19/h2-8,15,23H,9-14,16-17H2,1H3/t23-/m1/s1
InChIKeyOFAQRKNBHQPFMM-HSZRJFAPSA-N
XLogP2.40
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone (CID 155554971) is 1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CN3CCOC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
The InChIKey is OFAQRKNBHQPFMM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-18(28)25-9-11-26(12-10-25)21-8-7-20(22(24)15-21)16-27-13-14-31-17-23(32(27,29)30)19-5-3-2-4-6-19/h2-8,15,23H,9-14,16-17H2,1H3/t23-/m1/s1.
What are the key properties of 1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone has a molecular weight of 461.56 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155554971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).