methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate

C19H26F2N2O5S — CID 148611157

IUPACmethyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccc(OC(F)F)cc2)CN(C(O)N2CCS(=O)CC2)C1
InChIInChI=1S/C19H26F2N2O5S/c1-27-17(24)15-10-14(13-2-4-16(5-3-13)28-18(20)21)11-23(12-15)19(25)22-6-8-29(26)9-7-22/h2-5,14-15,18-19,25H,6-12H2,1H3
InChIKeyNEKBDXBRINUBKG-UHFFFAOYSA-N
MW432.49 g/mol
LogP1.21
Rot. Bonds6

About methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate

methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate (PubChem CID 148611157) has the molecular formula C19H26F2N2O5S and a molecular weight of 432.49 g/mol. Its IUPAC name is methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate
PubChem CID148611157
Molecular FormulaC19H26F2N2O5S
Molecular Weight432.49 g/mol
Exact Mass432.15
IUPAC Namemethyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccc(OC(F)F)cc2)CN(C(O)N2CCS(=O)CC2)C1
InChIInChI=1S/C19H26F2N2O5S/c1-27-17(24)15-10-14(13-2-4-16(5-3-13)28-18(20)21)11-23(12-15)19(25)22-6-8-29(26)9-7-22/h2-5,14-15,18-19,25H,6-12H2,1H3
InChIKeyNEKBDXBRINUBKG-UHFFFAOYSA-N
XLogP1.21
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid
CID 58116579
3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid
CID 62055663
methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588
methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate
CID 60605734
[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
methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
CID 139381571
1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121672
4-(difluoromethoxy)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]benzamide
CID 96506947
methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
CID 139381558
methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate
CID 58122364
methyl 1-[3-(difluoromethoxy)benzoyl]piperidine-2-carboxylate
CID 134039327
[4-(difluoromethoxy)phenyl]-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171940416

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate (CID 148611157) is methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate is COC(=O)C1CC(c2ccc(OC(F)F)cc2)CN(C(O)N2CCS(=O)CC2)C1.
What is the InChIKey of methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate?
The InChIKey is NEKBDXBRINUBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O5S/c1-27-17(24)15-10-14(13-2-4-16(5-3-13)28-18(20)21)11-23(12-15)19(25)22-6-8-29(26)9-7-22/h2-5,14-15,18-19,25H,6-12H2,1H3.
What are the key properties of methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate?
methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate has a molecular weight of 432.49 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 148611157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).