(2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide

C22H27ClN8O5S — CID 139548408

About (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide

(2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide (PubChem CID 139548408) has the molecular formula C22H27ClN8O5S and a molecular weight of 551.03 g/mol. Its IUPAC name is (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide.

Molecular Properties

• Compound Name: (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide
• PubChem CID: 139548408
• Molecular Formula: C22H27ClN8O5S
• Molecular Weight: 551.03 g/mol
• Exact Mass: 550.15
• IUPAC Name: (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide
• SMILES: C=N/C(=N\C=C(/C)Cl)[C@@H](C)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1Cc1cc(OC)no1
• InChI: InChI=1S/C22H27ClN8O5S/c1-13(23)11-25-20(24-4)14(2)15(3)37(32,33)30-22-28-27-21(17-8-7-9-18(26-17)34-5)31(22)12-16-10-19(35-6)29-36-16/h7-11,14-15H,4,12H2,1-3,5-6H3,(H,28,30)/b13-11+,25-20-/t14-,15-/m0/s1
• InChIKey: JWERJTXAJHMLDI-LUCPXFQOSA-N
• XLogP: 3.36
• TPSA: 158.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.03
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide?

The IUPAC name of (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide (CID 139548408) is (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide.

What is the SMILES notation for (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide?

The canonical SMILES for (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide is C=N/C(=N\C=C(/C)Cl)[C@@H](C)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1Cc1cc(OC)no1.

What is the InChIKey of (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide?

The InChIKey is JWERJTXAJHMLDI-LUCPXFQOSA-N. The full InChI is InChI=1S/C22H27ClN8O5S/c1-13(23)11-25-20(24-4)14(2)15(3)37(32,33)30-22-28-27-21(17-8-7-9-18(26-17)34-5)31(22)12-16-10-19(35-6)29-36-16/h7-11,14-15H,4,12H2,1-3,5-6H3,(H,28,30)/b13-11+,25-20-/t14-,15-/m0/s1.

What are the key properties of (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide?

(2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide has a molecular weight of 551.03 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidenebutanimidamide is sourced from PubChem (CID 139548408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).