(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C25H24F3N5O5S — CID 155194516

IUPAC(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESCO[C@@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2nc(C)sc2c1
InChIInChI=1S/C25H24F3N5O5S/c1-11-29-16-5-4-13(8-19(16)39-11)32(2)25(36)24-23(37-3)21(22(35)18(10-34)38-24)33-9-17(30-31-33)12-6-14(26)20(28)15(27)7-12/h4-9,18,21-24,34-35H,10H2,1-3H3/t18-,21?,22+,23-,24-/m1/s1
InChIKeyWAAOSQBUNOIZBQ-WXRLAONRSA-N
MW563.56 g/mol
LogP2.62
Rot. Bonds6

About (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 155194516) has the molecular formula C25H24F3N5O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
PubChem CID155194516
Molecular FormulaC25H24F3N5O5S
Molecular Weight563.56 g/mol
Exact Mass563.15
IUPAC Name(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESCO[C@@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2nc(C)sc2c1
InChIInChI=1S/C25H24F3N5O5S/c1-11-29-16-5-4-13(8-19(16)39-11)32(2)25(36)24-23(37-3)21(22(35)18(10-34)38-24)33-9-17(30-31-33)12-6-14(26)20(28)15(27)7-12/h4-9,18,21-24,34-35H,10H2,1-3H3/t18-,21?,22+,23-,24-/m1/s1
InChIKeyWAAOSQBUNOIZBQ-WXRLAONRSA-N
XLogP2.62
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 155194516) is (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is CO[C@@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2nc(C)sc2c1.
What is the InChIKey of (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The InChIKey is WAAOSQBUNOIZBQ-WXRLAONRSA-N. The full InChI is InChI=1S/C25H24F3N5O5S/c1-11-29-16-5-4-13(8-19(16)39-11)32(2)25(36)24-23(37-3)21(22(35)18(10-34)38-24)33-9-17(30-31-33)12-6-14(26)20(28)15(27)7-12/h4-9,18,21-24,34-35H,10H2,1-3H3/t18-,21?,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 563.56 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 155194516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).