[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C25H22N8O4S — CID 68998373

About [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 68998373) has the molecular formula C25H22N8O4S and a molecular weight of 530.57 g/mol. Its IUPAC name is [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
• PubChem CID: 68998373
• Molecular Formula: C25H22N8O4S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.15
• IUPAC Name: [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
• SMILES: COc1ccc(C(=O)N2CCN(c3nnc(-c4ncc([N+](=O)[O-])n4C)s3)CC2)cc1C#Cc1ccccn1
• InChI: InChI=1S/C25H22N8O4S/c1-30-21(33(35)36)16-27-22(30)23-28-29-25(38-23)32-13-11-31(12-14-32)24(34)18-7-9-20(37-2)17(15-18)6-8-19-5-3-4-10-26-19/h3-5,7,9-10,15-16H,11-14H2,1-2H3
• InChIKey: BDYHWTCQDCPYNH-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 132.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?

The IUPAC name of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 68998373) is [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3nnc(-c4ncc([N+](=O)[O-])n4C)s3)CC2)cc1C#Cc1ccccn1.

What is the InChIKey of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?

The InChIKey is BDYHWTCQDCPYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O4S/c1-30-21(33(35)36)16-27-22(30)23-28-29-25(38-23)32-13-11-31(12-14-32)24(34)18-7-9-20(37-2)17(15-18)6-8-19-5-3-4-10-26-19/h3-5,7,9-10,15-16H,11-14H2,1-2H3.

What are the key properties of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?

[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 530.57 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 68998373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).