N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

C24H27N5O4S3 — CID 44956758

About N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 44956758) has the molecular formula C24H27N5O4S3 and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 44956758
• Molecular Formula: C24H27N5O4S3
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.12
• IUPAC Name: N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: CCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)cc1
• InChI: InChI=1S/C24H27N5O4S3/c1-2-17-6-10-19(11-7-17)25-21(30)16-34-24-28-27-23(35-24)26-22(31)18-8-12-20(13-9-18)36(32,33)29-14-4-3-5-15-29/h6-13H,2-5,14-16H2,1H3,(H,25,30)(H,26,27,31)
• InChIKey: FMNNNMVCDXKPRN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (CID 44956758) is N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is CCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)cc1.

What is the InChIKey of N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is FMNNNMVCDXKPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S3/c1-2-17-6-10-19(11-7-17)25-21(30)16-34-24-28-27-23(35-24)26-22(31)18-8-12-20(13-9-18)36(32,33)29-14-4-3-5-15-29/h6-13H,2-5,14-16H2,1H3,(H,25,30)(H,26,27,31).

What are the key properties of N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 545.71 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 44956758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).