2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide

C25H32FN3O2S — CID 122684356

IUPAC2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide
SMILESCCN1CCN(c2ccc(CN3C4CC(C4)CC(c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C25H32FN3O2S/c1-2-27-10-12-28(13-11-27)22-9-8-21(24(26)17-22)18-29-23-14-19(15-23)16-25(32(29,30)31)20-6-4-3-5-7-20/h3-9,17,19,23,25H,2,10-16,18H2,1H3
InChIKeyIRMQLKULADGLLS-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.02
Rot. Bonds5

About 2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide

2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide (PubChem CID 122684356) has the molecular formula C25H32FN3O2S and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide.

Molecular Properties

Compound Name2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide
PubChem CID122684356
Molecular FormulaC25H32FN3O2S
Molecular Weight457.62 g/mol
Exact Mass457.22
IUPAC Name2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide
SMILESCCN1CCN(c2ccc(CN3C4CC(C4)CC(c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C25H32FN3O2S/c1-2-27-10-12-28(13-11-27)22-9-8-21(24(26)17-22)18-29-23-14-19(15-23)16-25(32(29,30)31)20-6-4-3-5-7-20/h3-9,17,19,23,25H,2,10-16,18H2,1H3
InChIKeyIRMQLKULADGLLS-UHFFFAOYSA-N
XLogP4.02
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone
CID 157170558
1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
CID 155554971
2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223155
2-[[2-fluoro-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223095
2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 123192792
1-[4-[3-fluoro-4-[[(3S,7S)-7-methyl-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 141493567
[(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol
CID 118230683
7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile
CID 72948723
[(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
CID 118223168
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
1-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone
CID 122636522
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide?
The IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide (CID 122684356) is 2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide.
What is the SMILES notation for 2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide?
The canonical SMILES for 2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide is CCN1CCN(c2ccc(CN3C4CC(C4)CC(c4ccccc4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide?
The InChIKey is IRMQLKULADGLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2S/c1-2-27-10-12-28(13-11-27)22-9-8-21(24(26)17-22)18-29-23-14-19(15-23)16-25(32(29,30)31)20-6-4-3-5-7-20/h3-9,17,19,23,25H,2,10-16,18H2,1H3.
What are the key properties of 2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide?
2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide has a molecular weight of 457.62 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide is sourced from PubChem (CID 122684356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).