N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

C17H18F2N2O5S — CID 10216150

IUPACN-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
SMILESO=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(F)F
InChIInChI=1S/C17H18F2N2O5S/c18-15(19)16(22)20-9-14-10-21(17(23)26-14)13-3-1-11(2-4-13)12-5-7-27(24,25)8-6-12/h1-5,7,12,14-15H,6,8-10H2,(H,20,22)/t12?,14-/m0/s1
InChIKeyFAXWZRJTZCFDEY-PYMCNQPYSA-N
MW400.40 g/mol
LogP1.81
Rot. Bonds5

About N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 10216150) has the molecular formula C17H18F2N2O5S and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
PubChem CID10216150
Molecular FormulaC17H18F2N2O5S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC NameN-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
SMILESO=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(F)F
InChIInChI=1S/C17H18F2N2O5S/c18-15(19)16(22)20-9-14-10-21(17(23)26-14)13-3-1-11(2-4-13)12-5-7-27(24,25)8-6-12/h1-5,7,12,14-15H,6,8-10H2,(H,20,22)/t12?,14-/m0/s1
InChIKeyFAXWZRJTZCFDEY-PYMCNQPYSA-N
XLogP1.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The IUPAC name of N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (CID 10216150) is N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is O=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(F)F.
What is the InChIKey of N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The InChIKey is FAXWZRJTZCFDEY-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H18F2N2O5S/c18-15(19)16(22)20-9-14-10-21(17(23)26-14)13-3-1-11(2-4-13)12-5-7-27(24,25)8-6-12/h1-5,7,12,14-15H,6,8-10H2,(H,20,22)/t12?,14-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 400.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 10216150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).