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

C23H32N4O7S — CID 22696261

About N-[(2R,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-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-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 22696261) has the molecular formula C23H32N4O7S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-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-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 22696261
• Molecular Formula: C23H32N4O7S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.20
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: COc1ccc(CCc2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)c(=S)n2C2CC2)cc1OC
• InChI: InChI=1S/C23H32N4O7S/c1-12(29)24-19-21(31)20(30)17(11-28)34-22(19)27-23(35)26(14-6-7-14)18(25-27)9-5-13-4-8-15(32-2)16(10-13)33-3/h4,8,10,14,17,19-22,28,30-31H,5-7,9,11H2,1-3H3,(H,24,29)/t17-,19-,20-,21-,22-/m1/s1
• InChIKey: QSMTXNBXHQJCDV-MSEOUXRUSA-N
• XLogP: 0.67
• TPSA: 140.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-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-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 22696261) is N-[(2R,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-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-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-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-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is COc1ccc(CCc2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)c(=S)n2C2CC2)cc1OC.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is QSMTXNBXHQJCDV-MSEOUXRUSA-N. The full InChI is InChI=1S/C23H32N4O7S/c1-12(29)24-19-21(31)20(30)17(11-28)34-22(19)27-23(35)26(14-6-7-14)18(25-27)9-5-13-4-8-15(32-2)16(10-13)33-3/h4,8,10,14,17,19-22,28,30-31H,5-7,9,11H2,1-3H3,(H,24,29)/t17-,19-,20-,21-,22-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-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-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 508.60 g/mol, XLogP of 0.67, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 22696261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).