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

C29H40FN3O3S — CID 123640538

IUPAC1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3C(C)CCC(CCCCc4ccc(C)cc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C29H40FN3O3S/c1-22-8-11-25(12-9-22)6-4-5-7-28-15-10-23(2)33(37(28,35)36)21-26-13-14-27(20-29(26)30)32-18-16-31(17-19-32)24(3)34/h8-9,11-14,20,23,28H,4-7,10,15-19,21H2,1-3H3
InChIKeyKAQVGZJBCKUWKY-UHFFFAOYSA-N
MW529.72 g/mol
LogP4.90
Rot. Bonds8

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

1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 123640538) has the molecular formula C29H40FN3O3S and a molecular weight of 529.72 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID123640538
Molecular FormulaC29H40FN3O3S
Molecular Weight529.72 g/mol
Exact Mass529.28
IUPAC Name1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3C(C)CCC(CCCCc4ccc(C)cc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C29H40FN3O3S/c1-22-8-11-25(12-9-22)6-4-5-7-28-15-10-23(2)33(37(28,35)36)21-26-13-14-27(20-29(26)30)32-18-16-31(17-19-32)24(3)34/h8-9,11-14,20,23,28H,4-7,10,15-19,21H2,1-3H3
InChIKeyKAQVGZJBCKUWKY-UHFFFAOYSA-N
XLogP4.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 123494023
2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile
CID 155559009
5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one
CID 123616712
(3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-(2-phenylethyl)thiazinane 1,1-dioxide
CID 144760983
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (CID 123640538) is 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CN3C(C)CCC(CCCCc4ccc(C)cc4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is KAQVGZJBCKUWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O3S/c1-22-8-11-25(12-9-22)6-4-5-7-28-15-10-23(2)33(37(28,35)36)21-26-13-14-27(20-29(26)30)32-18-16-31(17-19-32)24(3)34/h8-9,11-14,20,23,28H,4-7,10,15-19,21H2,1-3H3.
What are the key properties of 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 529.72 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123640538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).