N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H30N4OS2 — CID 89200240

About N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 89200240) has the molecular formula C25H30N4OS2 and a molecular weight of 466.68 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 89200240
• Molecular Formula: C25H30N4OS2
• Molecular Weight: 466.68 g/mol
• Exact Mass: 466.19
• IUPAC Name: N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CSCCCN1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(N)cc3)cs2)CC1
• InChI: InChI=1S/C25H30N4OS2/c1-31-16-4-13-29-14-11-19(12-15-29)25-28-23(17-32-25)24(30)27-22-6-3-2-5-21(22)18-7-9-20(26)10-8-18/h2-3,5-10,17,19H,4,11-16,26H2,1H3,(H,27,30)
• InChIKey: HHYKSCDWSCKKSD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 89200240) is N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CSCCCN1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(N)cc3)cs2)CC1.

What is the InChIKey of N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is HHYKSCDWSCKKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS2/c1-31-16-4-13-29-14-11-19(12-15-29)25-28-23(17-32-25)24(30)27-22-6-3-2-5-21(22)18-7-9-20(26)10-8-18/h2-3,5-10,17,19H,4,11-16,26H2,1H3,(H,27,30).

What are the key properties of N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 466.68 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89200240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).