N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide

C26H27FN8O5S — CID 142552332

IUPACN-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=CN(C3C(O)C(CO)O[C@@H](c4ncnn4-c4ccc5nc(C)sc5c4)[C@@H]3O)NN2)cc1F
InChIInChI=1S/C26H27FN8O5S/c1-12(37)30-17-5-3-14(7-16(17)27)19-9-34(33-32-19)22-23(38)20(10-36)40-25(24(22)39)26-28-11-29-35(26)15-4-6-18-21(8-15)41-13(2)31-18/h3-9,11,20,22-25,32-33,36,38-39H,10H2,1-2H3,(H,30,37)/t20?,22?,23?,24-,25-/m1/s1
InChIKeyYWMFARLTEXBRJL-ZKDKVXTQSA-N
MW582.62 g/mol
LogP1.13
Rot. Bonds6

About N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide

N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide (PubChem CID 142552332) has the molecular formula C26H27FN8O5S and a molecular weight of 582.62 g/mol. Its IUPAC name is N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide
PubChem CID142552332
Molecular FormulaC26H27FN8O5S
Molecular Weight582.62 g/mol
Exact Mass582.18
IUPAC NameN-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=CN(C3C(O)C(CO)O[C@@H](c4ncnn4-c4ccc5nc(C)sc5c4)[C@@H]3O)NN2)cc1F
InChIInChI=1S/C26H27FN8O5S/c1-12(37)30-17-5-3-14(7-16(17)27)19-9-34(33-32-19)22-23(38)20(10-36)40-25(24(22)39)26-28-11-29-35(26)15-4-6-18-21(8-15)41-13(2)31-18/h3-9,11,20,22-25,32-33,36,38-39H,10H2,1-2H3,(H,30,37)/t20?,22?,23?,24-,25-/m1/s1
InChIKeyYWMFARLTEXBRJL-ZKDKVXTQSA-N
XLogP1.13
TPSA169.92 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 51.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide with MolForge

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Related Compounds

(2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
CID 138505798
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516432
(2R,3R,4R,5R,6S)-4-[4-(3-amino-4,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
CID 138516822
4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol
CID 142552218
2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol
CID 142552443
1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine
CID 142561540
2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile
CID 142552640
[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
CID 138505886
(2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138516834
(2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
CID 175500939
(2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516990
(5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one
CID 97142968

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide (CID 142552332) is N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide is CC(=O)Nc1ccc(C2=CN(C3C(O)C(CO)O[C@@H](c4ncnn4-c4ccc5nc(C)sc5c4)[C@@H]3O)NN2)cc1F.
What is the InChIKey of N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide?
The InChIKey is YWMFARLTEXBRJL-ZKDKVXTQSA-N. The full InChI is InChI=1S/C26H27FN8O5S/c1-12(37)30-17-5-3-14(7-16(17)27)19-9-34(33-32-19)22-23(38)20(10-36)40-25(24(22)39)26-28-11-29-35(26)15-4-6-18-21(8-15)41-13(2)31-18/h3-9,11,20,22-25,32-33,36,38-39H,10H2,1-2H3,(H,30,37)/t20?,22?,23?,24-,25-/m1/s1.
What are the key properties of N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide?
N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide has a molecular weight of 582.62 g/mol, XLogP of 1.13, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(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]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 142552332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).