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

C20H26ClFN4O5S — CID 22696183

IUPACN-[(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
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccc(F)c(Cl)c2)n(CC(C)C)c1=S
InChIInChI=1S/C20H26ClFN4O5S/c1-9(2)7-25-18(11-4-5-13(22)12(21)6-11)24-26(20(25)32)19-15(23-10(3)28)17(30)16(29)14(8-27)31-19/h4-6,9,14-17,19,27,29-30H,7-8H2,1-3H3,(H,23,28)/t14-,15-,16-,17-,19-/m1/s1
InChIKeyHLLMQIJXLDUIEJ-VYIWNADRSA-N
MW488.97 g/mol
LogP1.65
Rot. Bonds6

About 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

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 (PubChem CID 22696183) has the molecular formula C20H26ClFN4O5S and a molecular weight of 488.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID22696183
Molecular FormulaC20H26ClFN4O5S
Molecular Weight488.97 g/mol
Exact Mass488.13
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccc(F)c(Cl)c2)n(CC(C)C)c1=S
InChIInChI=1S/C20H26ClFN4O5S/c1-9(2)7-25-18(11-4-5-13(22)12(21)6-11)24-26(20(25)32)19-15(23-10(3)28)17(30)16(29)14(8-27)31-19/h4-6,9,14-17,19,27,29-30H,7-8H2,1-3H3,(H,23,28)/t14-,15-,16-,17-,19-/m1/s1
InChIKeyHLLMQIJXLDUIEJ-VYIWNADRSA-N
XLogP1.65
TPSA121.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 51.65
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-[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-[4-(2-methylpropyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 22696179
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-[(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-[(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-[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-[(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-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-[(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-[(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-[(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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccc(F)c(Cl)c2)n(CC(C)C)c1=S.
What is the InChIKey of 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?
The InChIKey is HLLMQIJXLDUIEJ-VYIWNADRSA-N. The full InChI is InChI=1S/C20H26ClFN4O5S/c1-9(2)7-25-18(11-4-5-13(22)12(21)6-11)24-26(20(25)32)19-15(23-10(3)28)17(30)16(29)14(8-27)31-19/h4-6,9,14-17,19,27,29-30H,7-8H2,1-3H3,(H,23,28)/t14-,15-,16-,17-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.97 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22696183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).