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

C21H30N4O5S — CID 22696227

About 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

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 (PubChem CID 22696227) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 22696227
• Molecular Formula: C21H30N4O5S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.19
• IUPAC Name: 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
• SMILES: CCC(C)n1c(-c2ccc(C)cc2)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S
• InChI: InChI=1S/C21H30N4O5S/c1-5-12(3)24-19(14-8-6-11(2)7-9-14)23-25(21(24)31)20-16(22-13(4)27)18(29)17(28)15(10-26)30-20/h6-9,12,15-18,20,26,28-29H,5,10H2,1-4H3,(H,22,27)/t12?,15-,16-,17-,18-,20-/m1/s1
• InChIKey: XGEKYDZLRMGHQC-PUVGIIHASA-N
• XLogP: 1.48
• TPSA: 121.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)n1c(-c2ccc(C)cc2)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S.

What is the InChIKey of 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?

The InChIKey is XGEKYDZLRMGHQC-PUVGIIHASA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-5-12(3)24-19(14-8-6-11(2)7-9-14)23-25(21(24)31)20-16(22-13(4)27)18(29)17(28)15(10-26)30-20/h6-9,12,15-18,20,26,28-29H,5,10H2,1-4H3,(H,22,27)/t12?,15-,16-,17-,18-,20-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 450.56 g/mol, XLogP of 1.48, 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-[4-butan-2-yl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 22696227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).