5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid

C18H22F2N2O5S — CID 58116579

IUPAC5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(OC(F)F)cc2)CN(C(=O)N2CCS(=O)CC2)C1
InChIInChI=1S/C18H22F2N2O5S/c19-17(20)27-15-3-1-12(2-4-15)13-9-14(16(23)24)11-22(10-13)18(25)21-5-7-28(26)8-6-21/h1-4,13-14,17H,5-11H2,(H,23,24)
InChIKeyAGHDZXZNXADASD-UHFFFAOYSA-N
MW416.45 g/mol
LogP1.96
Rot. Bonds4

About 5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid

5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 58116579) has the molecular formula C18H22F2N2O5S and a molecular weight of 416.45 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID58116579
Molecular FormulaC18H22F2N2O5S
Molecular Weight416.45 g/mol
Exact Mass416.12
IUPAC Name5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(OC(F)F)cc2)CN(C(=O)N2CCS(=O)CC2)C1
InChIInChI=1S/C18H22F2N2O5S/c19-17(20)27-15-3-1-12(2-4-15)13-9-14(16(23)24)11-22(10-13)18(25)21-5-7-28(26)8-6-21/h1-4,13-14,17H,5-11H2,(H,23,24)
InChIKeyAGHDZXZNXADASD-UHFFFAOYSA-N
XLogP1.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid
CID 62055663
methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate
CID 148611157
1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58116581
[3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 141382658
1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58002193
[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 141382635
1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002503
1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 58002402
5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid
CID 68761386
5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116544
1-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119166789
1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002186

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid (CID 58116579) is 5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid is O=C(O)C1CC(c2ccc(OC(F)F)cc2)CN(C(=O)N2CCS(=O)CC2)C1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is AGHDZXZNXADASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O5S/c19-17(20)27-15-3-1-12(2-4-15)13-9-14(16(23)24)11-22(10-13)18(25)21-5-7-28(26)8-6-21/h1-4,13-14,17H,5-11H2,(H,23,24).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid?
5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 416.45 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 58116579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).