N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide

C22H24ClN5O3S — CID 39586077

About N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 39586077) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
• PubChem CID: 39586077
• Molecular Formula: C22H24ClN5O3S
• Molecular Weight: 473.99 g/mol
• Exact Mass: 473.13
• IUPAC Name: N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
• SMILES: O=C(NCCCC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)c1ccsc1
• InChI: InChI=1S/C22H24ClN5O3S/c23-18-5-3-16(4-6-18)21-25-19(31-26-21)14-27-9-11-28(12-10-27)20(29)2-1-8-24-22(30)17-7-13-32-15-17/h3-7,13,15H,1-2,8-12,14H2,(H,24,30)
• InChIKey: VGIWCOYZWFMMEU-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.99
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?

The IUPAC name of N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide (CID 39586077) is N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide.

What is the SMILES notation for N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?

The canonical SMILES for N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide is O=C(NCCCC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)c1ccsc1.

What is the InChIKey of N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?

The InChIKey is VGIWCOYZWFMMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c23-18-5-3-16(4-6-18)21-25-19(31-26-21)14-27-9-11-28(12-10-27)20(29)2-1-8-24-22(30)17-7-13-32-15-17/h3-7,13,15H,1-2,8-12,14H2,(H,24,30).

What are the key properties of N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?

N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 473.99 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 39586077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).