(3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol

C19H17Cl2F2N3O3S — CID 137370044

IUPAC(3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol
SMILESNc1nc2c(Cl)ccc(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@H]3O)c2s1
InChIInChI=1S/C19H17Cl2F2N3O3S/c20-9-5-11(22)16(12(23)6-9)26-4-3-19(28,14(27)7-26)8-29-13-2-1-10(21)15-17(13)30-18(24)25-15/h1-2,5-6,14,27-28H,3-4,7-8H2,(H2,24,25)/t14-,19-/m1/s1
InChIKeyRISJTHGPEXVJDL-AUUYWEPGSA-N
MW476.33 g/mol
LogP3.84
Rot. Bonds4

About (3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol

(3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol (PubChem CID 137370044) has the molecular formula C19H17Cl2F2N3O3S and a molecular weight of 476.33 g/mol. Its IUPAC name is (3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol
PubChem CID137370044
Molecular FormulaC19H17Cl2F2N3O3S
Molecular Weight476.33 g/mol
Exact Mass475.03
IUPAC Name(3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol
SMILESNc1nc2c(Cl)ccc(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@H]3O)c2s1
InChIInChI=1S/C19H17Cl2F2N3O3S/c20-9-5-11(22)16(12(23)6-9)26-4-3-19(28,14(27)7-26)8-29-13-2-1-10(21)15-17(13)30-18(24)25-15/h1-2,5-6,14,27-28H,3-4,7-8H2,(H2,24,25)/t14-,19-/m1/s1
InChIKeyRISJTHGPEXVJDL-AUUYWEPGSA-N
XLogP3.84
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol?
The IUPAC name of (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) is (3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol.
What is the SMILES notation for (3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol?
The canonical SMILES for (3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol is Nc1nc2c(Cl)ccc(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@H]3O)c2s1.
What is the InChIKey of (3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol?
The InChIKey is RISJTHGPEXVJDL-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H17Cl2F2N3O3S/c20-9-5-11(22)16(12(23)6-9)26-4-3-19(28,14(27)7-26)8-29-13-2-1-10(21)15-17(13)30-18(24)25-15/h1-2,5-6,14,27-28H,3-4,7-8H2,(H2,24,25)/t14-,19-/m1/s1.
What are the key properties of (3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol?
(3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol has a molecular weight of 476.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol is sourced from PubChem (CID 137370044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).