(3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H20ClN3O5S — CID 46229217

IUPAC(3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(c2ccc(Cl)c(Cc3nnc(-c4ccncc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClN3O5S/c21-13-2-1-11(19-18(28)17(27)16(26)14(9-25)29-19)7-12(13)8-15-23-24-20(30-15)10-3-5-22-6-4-10/h1-7,14,16-19,25-28H,8-9H2/t14-,16-,17+,18-,19?/m1/s1
InChIKeyBHRXRPCGZDBXDJ-ILNABNIYSA-N
MW449.92 g/mol
LogP1.36
Rot. Bonds5

About (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46229217) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46229217
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name(3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(c2ccc(Cl)c(Cc3nnc(-c4ccncc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClN3O5S/c21-13-2-1-11(19-18(28)17(27)16(26)14(9-25)29-19)7-12(13)8-15-23-24-20(30-15)10-3-5-22-6-4-10/h1-7,14,16-19,25-28H,8-9H2/t14-,16-,17+,18-,19?/m1/s1
InChIKeyBHRXRPCGZDBXDJ-ILNABNIYSA-N
XLogP1.36
TPSA128.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46229217) is (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(c2ccc(Cl)c(Cc3nnc(-c4ccncc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BHRXRPCGZDBXDJ-ILNABNIYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c21-13-2-1-11(19-18(28)17(27)16(26)14(9-25)29-19)7-12(13)8-15-23-24-20(30-15)10-3-5-22-6-4-10/h1-7,14,16-19,25-28H,8-9H2/t14-,16-,17+,18-,19?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 449.92 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46229217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).