N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide

C24H26ClN5O2S3 — CID 121029957

About N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide

N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide (PubChem CID 121029957) has the molecular formula C24H26ClN5O2S3 and a molecular weight of 548.16 g/mol. Its IUPAC name is N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
• PubChem CID: 121029957
• Molecular Formula: C24H26ClN5O2S3
• Molecular Weight: 548.16 g/mol
• Exact Mass: 547.09
• IUPAC Name: N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
• SMILES: O=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)N1CCN(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C24H26ClN5O2S3/c25-17-5-7-18(8-6-17)29-11-13-30(14-12-29)20(31)16-34-23-28-27-22(35-23)26-21(32)24(9-1-2-10-24)19-4-3-15-33-19/h3-8,15H,1-2,9-14,16H2,(H,26,27,32)
• InChIKey: DPINYOWTSBQIKE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.16
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

The IUPAC name of N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide (CID 121029957) is N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide.

What is the SMILES notation for N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide is O=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)N1CCN(c2ccc(Cl)cc2)CC1.

What is the InChIKey of N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

The InChIKey is DPINYOWTSBQIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2S3/c25-17-5-7-18(8-6-17)29-11-13-30(14-12-29)20(31)16-34-23-28-27-22(35-23)26-21(32)24(9-1-2-10-24)19-4-3-15-33-19/h3-8,15H,1-2,9-14,16H2,(H,26,27,32).

What are the key properties of N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide has a molecular weight of 548.16 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 121029957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).