N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide

C26H32N6O3S — CID 46332263

About N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide

N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332263) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46332263
• Molecular Formula: C26H32N6O3S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.23
• IUPAC Name: N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: CCN1CCN(CCCNC(=O)c2cccc(NC(=O)c3nnc(COc4ccccc4)s3)c2)CC1
• InChI: InChI=1S/C26H32N6O3S/c1-2-31-14-16-32(17-15-31)13-7-12-27-24(33)20-8-6-9-21(18-20)28-25(34)26-30-29-23(36-26)19-35-22-10-4-3-5-11-22/h3-6,8-11,18H,2,7,12-17,19H2,1H3,(H,27,33)(H,28,34)
• InChIKey: DVUNVPJRQSNGPC-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide (CID 46332263) is N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide is CCN1CCN(CCCNC(=O)c2cccc(NC(=O)c3nnc(COc4ccccc4)s3)c2)CC1.

What is the InChIKey of N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is DVUNVPJRQSNGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-2-31-14-16-32(17-15-31)13-7-12-27-24(33)20-8-6-9-21(18-20)28-25(34)26-30-29-23(36-26)19-35-22-10-4-3-5-11-22/h3-6,8-11,18H,2,7,12-17,19H2,1H3,(H,27,33)(H,28,34).

What are the key properties of N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?

N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 508.65 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).