N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

C25H30ClN7O2S — CID 22423976

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (PubChem CID 22423976) has the molecular formula C25H30ClN7O2S and a molecular weight of 528.08 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
• PubChem CID: 22423976
• Molecular Formula: C25H30ClN7O2S
• Molecular Weight: 528.08 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
• SMILES: Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)nnc12
• InChI: InChI=1S/C25H30ClN7O2S/c1-30-24(35)23-20(9-16-36-23)33-21(28-29-25(30)33)7-3-8-22(34)27-10-4-11-31-12-14-32(15-13-31)19-6-2-5-18(26)17-19/h2,5-6,9,16-17H,3-4,7-8,10-15H2,1H3,(H,27,34)
• InChIKey: ASVAPFAYGDAIHK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 87.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.08
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?

The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (CID 22423976) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.

What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?

The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)nnc12.

What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?

The InChIKey is ASVAPFAYGDAIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O2S/c1-30-24(35)23-20(9-16-36-23)33-21(28-29-25(30)33)7-3-8-22(34)27-10-4-11-31-12-14-32(15-13-31)19-6-2-5-18(26)17-19/h2,5-6,9,16-17H,3-4,7-8,10-15H2,1H3,(H,27,34).

What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide has a molecular weight of 528.08 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is sourced from PubChem (CID 22423976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).