N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C22H21ClN2OS — CID 3326554

About N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 3326554) has the molecular formula C22H21ClN2OS and a molecular weight of 396.94 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 3326554
• Molecular Formula: C22H21ClN2OS
• Molecular Weight: 396.94 g/mol
• Exact Mass: 396.11
• IUPAC Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: CC(C)c1ccc(C=CC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1
• InChI: InChI=1S/C22H21ClN2OS/c1-15(2)17-10-7-16(8-11-17)9-12-21(26)25-22-24-14-19(27-22)13-18-5-3-4-6-20(18)23/h3-12,14-15H,13H2,1-2H3,(H,24,25,26)
• InChIKey: ACPHPXRNHCQANK-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.94
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 3326554) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(C=CC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1.

What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is ACPHPXRNHCQANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2OS/c1-15(2)17-10-7-16(8-11-17)9-12-21(26)25-22-24-14-19(27-22)13-18-5-3-4-6-20(18)23/h3-12,14-15H,13H2,1-2H3,(H,24,25,26).

What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 396.94 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 3326554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).