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

C21H30N6O3S — CID 46332406

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

N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332406) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46332406
• Molecular Formula: C21H30N6O3S
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.21
• IUPAC Name: N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: CCN1CCN(CCCNC(=O)c2cccc(NC(=O)c3nnc(COC)s3)c2)CC1
• InChI: InChI=1S/C21H30N6O3S/c1-3-26-10-12-27(13-11-26)9-5-8-22-19(28)16-6-4-7-17(14-16)23-20(29)21-25-24-18(31-21)15-30-2/h4,6-7,14H,3,5,8-13,15H2,1-2H3,(H,22,28)(H,23,29)
• InChIKey: FKUMFCSLIQEZQK-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	1.69
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-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide (CID 46332406) is N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide.

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

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

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

The InChIKey is FKUMFCSLIQEZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-3-26-10-12-27(13-11-26)9-5-8-22-19(28)16-6-4-7-17(14-16)23-20(29)21-25-24-18(31-21)15-30-2/h4,6-7,14H,3,5,8-13,15H2,1-2H3,(H,22,28)(H,23,29).

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

N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 1.69, 10 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-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).