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

C20H28N4O5S — CID 51696370

IUPACN-[(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
SMILESCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(C(C)C)c1=S
InChIInChI=1S/C20H28N4O5S/c1-10(2)23-18(13-7-5-11(3)6-8-13)22-24(20(23)30)19-15(21-12(4)26)17(28)16(27)14(9-25)29-19/h5-8,10,14-17,19,25,27-28H,9H2,1-4H3,(H,21,26)/t14-,15+,16+,17-,19-/m0/s1
InChIKeyVNGSVSLXZFOYFJ-ATIFRJIPSA-N
MW436.53 g/mol
LogP1.09
Rot. Bonds5

About 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

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 (PubChem CID 51696370) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID51696370
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(C(C)C)c1=S
InChIInChI=1S/C20H28N4O5S/c1-10(2)23-18(13-7-5-11(3)6-8-13)22-24(20(23)30)19-15(21-12(4)26)17(28)16(27)14(9-25)29-19/h5-8,10,14-17,19,25,27-28H,9H2,1-4H3,(H,21,26)/t14-,15+,16+,17-,19-/m0/s1
InChIKeyVNGSVSLXZFOYFJ-ATIFRJIPSA-N
XLogP1.09
TPSA121.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.09
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

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
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
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-[3-[(2-methylphenoxy)methyl]-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 22696213
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-[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-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-[4-butan-2-yl-3-[(2-methylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696239
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)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696245
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
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

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-propan-2-yl-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-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide (CID 51696370) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(C(C)C)c1=S.
What is the InChIKey of 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?
The InChIKey is VNGSVSLXZFOYFJ-ATIFRJIPSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-10(2)23-18(13-7-5-11(3)6-8-13)22-24(20(23)30)19-15(21-12(4)26)17(28)16(27)14(9-25)29-19/h5-8,10,14-17,19,25,27-28H,9H2,1-4H3,(H,21,26)/t14-,15+,16+,17-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 436.53 g/mol, XLogP of 1.09, 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-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide is sourced from PubChem (CID 51696370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).