1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone

C25H32FN3O4S — CID 123494023

IUPAC1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1C1CCC(C)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2F)S1(=O)=O
InChIInChI=1S/C25H32FN3O4S/c1-18-8-11-25(22-6-4-5-7-24(22)33-3)34(31,32)29(18)17-20-9-10-21(16-23(20)26)28-14-12-27(13-15-28)19(2)30/h4-7,9-10,16,18,25H,8,11-15,17H2,1-3H3
InChIKeyLNOVHGLHJDEANG-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.56
Rot. Bonds5

About 1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 123494023) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID123494023
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1C1CCC(C)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2F)S1(=O)=O
InChIInChI=1S/C25H32FN3O4S/c1-18-8-11-25(22-6-4-5-7-24(22)33-3)34(31,32)29(18)17-20-9-10-21(16-23(20)26)28-14-12-27(13-15-28)19(2)30/h4-7,9-10,16,18,25H,8,11-15,17H2,1-3H3
InChIKeyLNOVHGLHJDEANG-UHFFFAOYSA-N
XLogP3.56
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.56
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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Related Compounds

2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile
CID 155559009
1-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone
CID 122636522
1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine
CID 144883341
1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone
CID 157170558
(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide
CID 72948174
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-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone
CID 122684325
2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223155
methyl (3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
CID 118223088
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
1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
CID 155554971
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (CID 123494023) is 1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is COc1ccccc1C1CCC(C)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2F)S1(=O)=O.
What is the InChIKey of 1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is LNOVHGLHJDEANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-18-8-11-25(22-6-4-5-7-24(22)33-3)34(31,32)29(18)17-20-9-10-21(16-23(20)26)28-14-12-27(13-15-28)19(2)30/h4-7,9-10,16,18,25H,8,11-15,17H2,1-3H3.
What are the key properties of 1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 489.61 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123494023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).