N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide

C20H23Cl2N3O2S — CID 55608214

About N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide

N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 55608214) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 55608214
• Molecular Formula: C20H23Cl2N3O2S
• Molecular Weight: 440.40 g/mol
• Exact Mass: 439.09
• IUPAC Name: N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(=O)N1CCCC1C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1
• InChI: InChI=1S/C20H23Cl2N3O2S/c1-20(2,3)18(27)25-9-5-8-15(25)17(26)24-19-23-11-13(28-19)10-12-6-4-7-14(21)16(12)22/h4,6-7,11,15H,5,8-10H2,1-3H3,(H,23,24,26)
• InChIKey: NQVHVNJNUKDICG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide (CID 55608214) is N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide is CC(C)(C)C(=O)N1CCCC1C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1.

What is the InChIKey of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is NQVHVNJNUKDICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c1-20(2,3)18(27)25-9-5-8-15(25)17(26)24-19-23-11-13(28-19)10-12-6-4-7-14(21)16(12)22/h4,6-7,11,15H,5,8-10H2,1-3H3,(H,23,24,26).

What are the key properties of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?

N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 440.40 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55608214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).