(E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide

C33H28ClN5OS — CID 6182305

About (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide

(E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 6182305) has the molecular formula C33H28ClN5OS and a molecular weight of 578.14 g/mol. Its IUPAC name is (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide
• PubChem CID: 6182305
• Molecular Formula: C33H28ClN5OS
• Molecular Weight: 578.14 g/mol
• Exact Mass: 577.17
• IUPAC Name: (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide
• SMILES: CCCCc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C33H28ClN5OS/c1-2-3-7-23-10-12-24(13-11-23)18-30-21-36-33(41-30)37-32(40)26(20-35)19-27-22-39(29-8-5-4-6-9-29)38-31(27)25-14-16-28(34)17-15-25/h4-6,8-17,19,21-22H,2-3,7,18H2,1H3,(H,36,37,40)/b26-19+
• InChIKey: OKVGMPUOLVUSRM-LGUFXXKBSA-N
• XLogP: 8.13
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.14
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide (CID 6182305) is (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide is CCCCc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)s2)cc1.

What is the InChIKey of (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide?

The InChIKey is OKVGMPUOLVUSRM-LGUFXXKBSA-N. The full InChI is InChI=1S/C33H28ClN5OS/c1-2-3-7-23-10-12-24(13-11-23)18-30-21-36-33(41-30)37-32(40)26(20-35)19-27-22-39(29-8-5-4-6-9-29)38-31(27)25-14-16-28(34)17-15-25/h4-6,8-17,19,21-22H,2-3,7,18H2,1H3,(H,36,37,40)/b26-19+.

What are the key properties of (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide?

(E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 578.14 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(4-butylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 6182305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).