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

C21H30N4O6S — CID 22696185

IUPACN-[(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
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2)n(CC(C)C)c1=S
InChIInChI=1S/C21H30N4O6S/c1-12(2)9-24-16(11-30-14-7-5-4-6-8-14)23-25(21(24)32)20-17(22-13(3)27)19(29)18(28)15(10-26)31-20/h4-8,12,15,17-20,26,28-29H,9-11H2,1-3H3,(H,22,27)/t15-,17-,18-,19-,20-/m1/s1
InChIKeyWXHCYCLZDRODJU-YHUYVZNPSA-N
MW466.56 g/mol
LogP0.77
Rot. Bonds8

About 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

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 (PubChem CID 22696185) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID22696185
Molecular FormulaC21H30N4O6S
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2)n(CC(C)C)c1=S
InChIInChI=1S/C21H30N4O6S/c1-12(2)9-24-16(11-30-14-7-5-4-6-8-14)23-25(21(24)32)20-17(22-13(3)27)19(29)18(28)15(10-26)31-20/h4-8,12,15,17-20,26,28-29H,9-11H2,1-3H3,(H,22,27)/t15-,17-,18-,19-,20-/m1/s1
InChIKeyWXHCYCLZDRODJU-YHUYVZNPSA-N
XLogP0.77
TPSA131.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
CID 22696184
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)-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-[(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)-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-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696145
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-[(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-[(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
[(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
CID 133268682

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2)n(CC(C)C)c1=S.
What is the InChIKey of 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?
The InChIKey is WXHCYCLZDRODJU-YHUYVZNPSA-N. The full InChI is InChI=1S/C21H30N4O6S/c1-12(2)9-24-16(11-30-14-7-5-4-6-8-14)23-25(21(24)32)20-17(22-13(3)27)19(29)18(28)15(10-26)31-20/h4-8,12,15,17-20,26,28-29H,9-11H2,1-3H3,(H,22,27)/t15-,17-,18-,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 466.56 g/mol, XLogP of 0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22696185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).