(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

C25H24ClF2N5O5S — CID 164767590

IUPAC(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCCN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1OC)c1ccc2ncsc2c1
InChIInChI=1S/C25H24ClF2N5O5S/c1-3-32(13-4-5-16-19(8-13)39-11-29-16)25(36)24-23(37-2)21(22(35)18(10-34)38-24)33-9-17(30-31-33)12-6-14(27)20(26)15(28)7-12/h4-9,11,18,21-24,34-35H,3,10H2,1-2H3/t18-,21?,22+,23-,24-/m1/s1
InChIKeyHZLZEEYJSMJHJF-WXRLAONRSA-N
MW580.01 g/mol
LogP3.22
Rot. Bonds7

About (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (PubChem CID 164767590) has the molecular formula C25H24ClF2N5O5S and a molecular weight of 580.01 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
PubChem CID164767590
Molecular FormulaC25H24ClF2N5O5S
Molecular Weight580.01 g/mol
Exact Mass579.12
IUPAC Name(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCCN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1OC)c1ccc2ncsc2c1
InChIInChI=1S/C25H24ClF2N5O5S/c1-3-32(13-4-5-16-19(8-13)39-11-29-16)25(36)24-23(37-2)21(22(35)18(10-34)38-24)33-9-17(30-31-33)12-6-14(27)20(26)15(28)7-12/h4-9,11,18,21-24,34-35H,3,10H2,1-2H3/t18-,21?,22+,23-,24-/m1/s1
InChIKeyHZLZEEYJSMJHJF-WXRLAONRSA-N
XLogP3.22
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.01
LogP ≤ 53.22
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)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (CID 164767590) is (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is CCN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1OC)c1ccc2ncsc2c1.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The InChIKey is HZLZEEYJSMJHJF-WXRLAONRSA-N. The full InChI is InChI=1S/C25H24ClF2N5O5S/c1-3-32(13-4-5-16-19(8-13)39-11-29-16)25(36)24-23(37-2)21(22(35)18(10-34)38-24)33-9-17(30-31-33)12-6-14(27)20(26)15(28)7-12/h4-9,11,18,21-24,34-35H,3,10H2,1-2H3/t18-,21?,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide has a molecular weight of 580.01 g/mol, XLogP of 3.22, 7 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)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is sourced from PubChem (CID 164767590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).