[1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate

C26H32FN3O5S — CID 118223082

IUPAC[1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate
SMILESCC(=O)N1CCC(OC(N)=O)(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C26H32FN3O5S/c1-18-8-11-24(20-6-4-3-5-7-20)36(33,34)30(18)17-21-9-10-22(16-23(21)27)26(35-25(28)32)12-14-29(15-13-26)19(2)31/h3-7,9-10,16,18,24H,8,11-15,17H2,1-2H3,(H2,28,32)
InChIKeyXPUAHLBEVYGVFF-UHFFFAOYSA-N
MW517.62 g/mol
LogP3.81
Rot. Bonds5

About [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate

[1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate (PubChem CID 118223082) has the molecular formula C26H32FN3O5S and a molecular weight of 517.62 g/mol. Its IUPAC name is [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate
PubChem CID118223082
Molecular FormulaC26H32FN3O5S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC Name[1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate
SMILESCC(=O)N1CCC(OC(N)=O)(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C26H32FN3O5S/c1-18-8-11-24(20-6-4-3-5-7-20)36(33,34)30(18)17-21-9-10-22(16-23(21)27)26(35-25(28)32)12-14-29(15-13-26)19(2)31/h3-7,9-10,16,18,24H,8,11-15,17H2,1-2H3,(H2,28,32)
InChIKeyXPUAHLBEVYGVFF-UHFFFAOYSA-N
XLogP3.81
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate?
The IUPAC name of [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate (CID 118223082) is [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate is CC(=O)N1CCC(OC(N)=O)(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate?
The InChIKey is XPUAHLBEVYGVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O5S/c1-18-8-11-24(20-6-4-3-5-7-20)36(33,34)30(18)17-21-9-10-22(16-23(21)27)26(35-25(28)32)12-14-29(15-13-26)19(2)31/h3-7,9-10,16,18,24H,8,11-15,17H2,1-2H3,(H2,28,32).
What are the key properties of [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate?
[1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate has a molecular weight of 517.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 118223082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).