8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one

C20H19ClF2N2O4S — CID 137382909

IUPAC8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2c(cccc2OC[C@]2(O)CCN(c3c(F)cc(Cl)cc3F)C[C@H]2O)N1
InChIInChI=1S/C20H19ClF2N2O4S/c21-11-6-12(22)18(13(23)7-11)25-5-4-20(28,16(26)8-25)10-29-15-3-1-2-14-19(15)30-9-17(27)24-14/h1-3,6-7,16,26,28H,4-5,8-10H2,(H,24,27)/t16-,20-/m1/s1
InChIKeyJRLWOJCBGIQMNX-OXQOHEQNSA-N
MW456.90 g/mol
LogP3.04
Rot. Bonds4

About 8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one

8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one (PubChem CID 137382909) has the molecular formula C20H19ClF2N2O4S and a molecular weight of 456.90 g/mol. Its IUPAC name is 8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one
PubChem CID137382909
Molecular FormulaC20H19ClF2N2O4S
Molecular Weight456.90 g/mol
Exact Mass456.07
IUPAC Name8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2c(cccc2OC[C@]2(O)CCN(c3c(F)cc(Cl)cc3F)C[C@H]2O)N1
InChIInChI=1S/C20H19ClF2N2O4S/c21-11-6-12(22)18(13(23)7-11)25-5-4-20(28,16(26)8-25)10-29-15-3-1-2-14-19(15)30-9-17(27)24-14/h1-3,6-7,16,26,28H,4-5,8-10H2,(H,24,27)/t16-,20-/m1/s1
InChIKeyJRLWOJCBGIQMNX-OXQOHEQNSA-N
XLogP3.04
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904827
5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904023
2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid
CID 137369911
8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904960
5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904605
(3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol
CID 137370044
5-[[(3R,4R)-1-(4-bromo-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
CID 118904261
4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one
CID 137473671
(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol
CID 137370276
5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904965
8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904412
3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile
CID 118904895

Frequently Asked Questions

What is the IUPAC name of 8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one (CID 137382909) is 8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one is O=C1CSc2c(cccc2OC[C@]2(O)CCN(c3c(F)cc(Cl)cc3F)C[C@H]2O)N1.
What is the InChIKey of 8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one?
The InChIKey is JRLWOJCBGIQMNX-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H19ClF2N2O4S/c21-11-6-12(22)18(13(23)7-11)25-5-4-20(28,16(26)8-25)10-29-15-3-1-2-14-19(15)30-9-17(27)24-14/h1-3,6-7,16,26,28H,4-5,8-10H2,(H,24,27)/t16-,20-/m1/s1.
What are the key properties of 8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one?
8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one has a molecular weight of 456.90 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 137382909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).