(5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C20H23F2N5O4S — CID 146310202

IUPAC(5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCC(C3CS(=O)(=O)C3)CC2)c(F)c1
InChIInChI=1S/C20H23F2N5O4S/c21-17-7-15(27-10-16(31-20(27)28)9-26-6-3-23-24-26)8-18(22)19(17)25-4-1-13(2-5-25)14-11-32(29,30)12-14/h3,6-8,13-14,16H,1-2,4-5,9-12H2/t16-/m0/s1
InChIKeyKEZVUIBUSFGNFH-INIZCTEOSA-N
MW467.50 g/mol
LogP1.84
Rot. Bonds5

About (5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 146310202) has the molecular formula C20H23F2N5O4S and a molecular weight of 467.50 g/mol. Its IUPAC name is (5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID146310202
Molecular FormulaC20H23F2N5O4S
Molecular Weight467.50 g/mol
Exact Mass467.14
IUPAC Name(5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCC(C3CS(=O)(=O)C3)CC2)c(F)c1
InChIInChI=1S/C20H23F2N5O4S/c21-17-7-15(27-10-16(31-20(27)28)9-26-6-3-23-24-26)8-18(22)19(17)25-4-1-13(2-5-25)14-11-32(29,30)12-14/h3,6-8,13-14,16H,1-2,4-5,9-12H2/t16-/m0/s1
InChIKeyKEZVUIBUSFGNFH-INIZCTEOSA-N
XLogP1.84
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(1,1-dihydroxythietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 146310203
(5R)-3-(3,5-difluoro-4-morpholin-4-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495772
(5R)-3-[4-(1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 155319477
(5R)-3-[3,5-difluoro-4-[(1R,5S)-3-thia-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 135148534
3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495773
(5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 146310344
(5R)-3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58361721
tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91092380
tert-butyl (1R,5S)-3-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59996353
5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide
CID 59531433
5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-hydroxyethyl)-1,2,5-triazepane-1-carboxamide
CID 59531348
(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59531620

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 146310202) is (5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCC(C3CS(=O)(=O)C3)CC2)c(F)c1.
What is the InChIKey of (5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is KEZVUIBUSFGNFH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23F2N5O4S/c21-17-7-15(27-10-16(31-20(27)28)9-26-6-3-23-24-26)8-18(22)19(17)25-4-1-13(2-5-25)14-11-32(29,30)12-14/h3,6-8,13-14,16H,1-2,4-5,9-12H2/t16-/m0/s1.
What are the key properties of (5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 467.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 146310202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).