6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide

C24H27Cl2N3OS — CID 68863998

About 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide

6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide (PubChem CID 68863998) has the molecular formula C24H27Cl2N3OS and a molecular weight of 476.47 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
• PubChem CID: 68863998
• Molecular Formula: C24H27Cl2N3OS
• Molecular Weight: 476.47 g/mol
• Exact Mass: 475.13
• IUPAC Name: 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
• SMILES: O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)C1=Cc2cc(Cl)ccc2SC1
• InChI: InChI=1S/C24H27Cl2N3OS/c25-20-4-3-5-22(16-20)29-12-10-28(11-13-29)9-2-1-8-27-24(30)19-14-18-15-21(26)6-7-23(18)31-17-19/h3-7,14-16H,1-2,8-13,17H2,(H,27,30)
• InChIKey: YLRLNGQYUBGOMC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.47
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?

The IUPAC name of 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide (CID 68863998) is 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)C1=Cc2cc(Cl)ccc2SC1.

What is the InChIKey of 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?

The InChIKey is YLRLNGQYUBGOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3OS/c25-20-4-3-5-22(16-20)29-12-10-28(11-13-29)9-2-1-8-27-24(30)19-14-18-15-21(26)6-7-23(18)31-17-19/h3-7,14-16H,1-2,8-13,17H2,(H,27,30).

What are the key properties of 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?

6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide has a molecular weight of 476.47 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide is sourced from PubChem (CID 68863998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).