N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide

C26H24F2N8O5S — CID 138516564

IUPACN-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide
SMILESCC(=O)Nc1cc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4ncnn4-c4ccc5nc(C)sc5c4)[C@@H]3O)nn2)cc(F)c1F
InChIInChI=1S/C26H24F2N8O5S/c1-11(38)31-17-6-13(5-15(27)21(17)28)18-8-35(34-33-18)22-23(39)19(9-37)41-25(24(22)40)26-29-10-30-36(26)14-3-4-16-20(7-14)42-12(2)32-16/h3-8,10,19,22-25,37,39-40H,9H2,1-2H3,(H,31,38)/t19-,22+,23+,24-,25-/m1/s1
InChIKeyYAYHAVXPTWUTKH-MWJCSLLCSA-N
MW598.59 g/mol
LogP2.08
Rot. Bonds6

About N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide

N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide (PubChem CID 138516564) has the molecular formula C26H24F2N8O5S and a molecular weight of 598.59 g/mol. Its IUPAC name is N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide
PubChem CID138516564
Molecular FormulaC26H24F2N8O5S
Molecular Weight598.59 g/mol
Exact Mass598.16
IUPAC NameN-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide
SMILESCC(=O)Nc1cc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4ncnn4-c4ccc5nc(C)sc5c4)[C@@H]3O)nn2)cc(F)c1F
InChIInChI=1S/C26H24F2N8O5S/c1-11(38)31-17-6-13(5-15(27)21(17)28)18-8-35(34-33-18)22-23(39)19(9-37)41-25(24(22)40)26-29-10-30-36(26)14-3-4-16-20(7-14)42-12(2)32-16/h3-8,10,19,22-25,37,39-40H,9H2,1-2H3,(H,31,38)/t19-,22+,23+,24-,25-/m1/s1
InChIKeyYAYHAVXPTWUTKH-MWJCSLLCSA-N
XLogP2.08
TPSA173.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.59
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide with MolForge

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Related Compounds

US11267811, Example 45
CID 138516432
US11267811, Example A29
CID 138516433
US11267811, Example 46
CID 138516702
US11267811, Example 49
CID 138517040
US11267811, Example 51
CID 156376701
US11267811, Example A70
CID 156376740
US11267811, Example A74
CID 138505791
US11267811, Example A22
CID 138516444
US11267811, Example 130
CID 138516503
US11267811, Example 232
CID 138516552
US11267811, Example 305
CID 138516571
US11267811, Example 265
CID 138516579

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide?
The IUPAC name of N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide (CID 138516564) is N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide.
What is the SMILES notation for N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide?
The canonical SMILES for N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide is CC(=O)Nc1cc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4ncnn4-c4ccc5nc(C)sc5c4)[C@@H]3O)nn2)cc(F)c1F.
What is the InChIKey of N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide?
The InChIKey is YAYHAVXPTWUTKH-MWJCSLLCSA-N. The full InChI is InChI=1S/C26H24F2N8O5S/c1-11(38)31-17-6-13(5-15(27)21(17)28)18-8-35(34-33-18)22-23(39)19(9-37)41-25(24(22)40)26-29-10-30-36(26)14-3-4-16-20(7-14)42-12(2)32-16/h3-8,10,19,22-25,37,39-40H,9H2,1-2H3,(H,31,38)/t19-,22+,23+,24-,25-/m1/s1.
What are the key properties of N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide?
N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide has a molecular weight of 598.59 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-2,3-difluorophenyl]acetamide is sourced from PubChem (CID 138516564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).