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

C26H29ClN4O2S2 — CID 89090294

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

N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 89090294) has the molecular formula C26H29ClN4O2S2 and a molecular weight of 529.13 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 89090294
• Molecular Formula: C26H29ClN4O2S2
• Molecular Weight: 529.13 g/mol
• Exact Mass: 528.14
• IUPAC Name: N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: COCCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(Cl)cc3)cs2)CC1
• InChI: InChI=1S/C26H29ClN4O2S2/c1-33-16-4-13-28-26(34)31-14-11-19(12-15-31)25-30-23(17-35-25)24(32)29-22-6-3-2-5-21(22)18-7-9-20(27)10-8-18/h2-3,5-10,17,19H,4,11-16H2,1H3,(H,28,34)(H,29,32)
• InChIKey: SJJVVZJGAABTRQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.13
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 89090294) is N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COCCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(Cl)cc3)cs2)CC1.

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

The InChIKey is SJJVVZJGAABTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S2/c1-33-16-4-13-28-26(34)31-14-11-19(12-15-31)25-30-23(17-35-25)24(32)29-22-6-3-2-5-21(22)18-7-9-20(27)10-8-18/h2-3,5-10,17,19H,4,11-16H2,1H3,(H,28,34)(H,29,32).

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

N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 529.13 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89090294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).