N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide

C23H26N4O5S — CID 51696362

IUPACN-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C23H26N4O5S/c1-13-8-10-15(11-9-13)21-25-27(23(33)26(21)16-6-4-3-5-7-16)22-18(24-14(2)29)20(31)19(30)17(12-28)32-22/h3-11,17-20,22,28,30-31H,12H2,1-2H3,(H,24,29)/t17-,18+,19+,20-,22-/m0/s1
InChIKeyUULCACGJHWSRRB-MOFJNDHNSA-N
MW470.55 g/mol
LogP1.49
Rot. Bonds5

About N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide

N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide (PubChem CID 51696362) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
PubChem CID51696362
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC NameN-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C23H26N4O5S/c1-13-8-10-15(11-9-13)21-25-27(23(33)26(21)16-6-4-3-5-7-16)22-18(24-14(2)29)20(31)19(30)17(12-28)32-22/h3-11,17-20,22,28,30-31H,12H2,1-2H3,(H,24,29)/t17-,18+,19+,20-,22-/m0/s1
InChIKeyUULCACGJHWSRRB-MOFJNDHNSA-N
XLogP1.49
TPSA121.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione
CID 100942361
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 51696370
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide
CID 71949862
N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696227
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 171984587
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(2-methylpropyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 22696179
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-methyl-3-[(4-methylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 22696139
N-[(2R,3R,4R,5S,6R)-2-[3-(3-chloro-4-fluorophenyl)-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696183
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 22696185
N-[(2R,3R,4R,5S,6R)-2-[3-(3-chloro-4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696107
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[(2-methylphenoxy)methyl]-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 22696213
N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696145

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide (CID 51696362) is N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S.
What is the InChIKey of N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide?
The InChIKey is UULCACGJHWSRRB-MOFJNDHNSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-13-8-10-15(11-9-13)21-25-27(23(33)26(21)16-6-4-3-5-7-16)22-18(24-14(2)29)20(31)19(30)17(12-28)32-22/h3-11,17-20,22,28,30-31H,12H2,1-2H3,(H,24,29)/t17-,18+,19+,20-,22-/m0/s1.
What are the key properties of N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide?
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide has a molecular weight of 470.55 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide is sourced from PubChem (CID 51696362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).