1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone

C25H32FN3O5S2 — CID 157170558

IUPAC1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCN(C(=O)CS(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C25H32FN3O5S2/c1-19-8-11-24(20-6-4-3-5-7-20)36(33,34)29(19)17-21-9-10-22(16-23(21)26)27-12-14-28(15-13-27)25(30)18-35(2,31)32/h3-7,9-10,16,19,24H,8,11-15,17-18H2,1-2H3/t19-,24?/m0/s1
InChIKeyANKLAWGWVGGIPJ-XGLRFROISA-N
MW537.68 g/mol
LogP2.57
Rot. Bonds6

About 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone

1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone (PubChem CID 157170558) has the molecular formula C25H32FN3O5S2 and a molecular weight of 537.68 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone
PubChem CID157170558
Molecular FormulaC25H32FN3O5S2
Molecular Weight537.68 g/mol
Exact Mass537.18
IUPAC Name1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCN(C(=O)CS(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C25H32FN3O5S2/c1-19-8-11-24(20-6-4-3-5-7-20)36(33,34)29(19)17-21-9-10-22(16-23(21)26)27-12-14-28(15-13-27)25(30)18-35(2,31)32/h3-7,9-10,16,19,24H,8,11-15,17-18H2,1-2H3/t19-,24?/m0/s1
InChIKeyANKLAWGWVGGIPJ-XGLRFROISA-N
XLogP2.57
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone with MolForge

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Related Compounds

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-[[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
(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide
CID 72948174
1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 123494023
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile
CID 155559009
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-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine
CID 144883341
[(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
methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate
CID 129114888
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxycyclobutane-1-carboxamide
CID 129114739

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone (CID 157170558) is 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCN(C(=O)CS(C)(=O)=O)CC2)cc1F.
What is the InChIKey of 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone?
The InChIKey is ANKLAWGWVGGIPJ-XGLRFROISA-N. The full InChI is InChI=1S/C25H32FN3O5S2/c1-19-8-11-24(20-6-4-3-5-7-20)36(33,34)29(19)17-21-9-10-22(16-23(21)26)27-12-14-28(15-13-27)25(30)18-35(2,31)32/h3-7,9-10,16,19,24H,8,11-15,17-18H2,1-2H3/t19-,24?/m0/s1.
What are the key properties of 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone?
1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone has a molecular weight of 537.68 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 157170558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).