benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C24H25N3O3S — CID 91181028

About benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91181028) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 91181028
• Molecular Formula: C24H25N3O3S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.16
• IUPAC Name: benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)c(C)c1
• InChI: InChI=1S/C24H25N3O3S/c1-17-10-11-20(18(2)15-17)27(23-25-12-14-31-23)22(28)21-9-6-13-26(21)24(29)30-16-19-7-4-3-5-8-19/h3-5,7-8,10-12,14-15,21H,6,9,13,16H2,1-2H3
• InChIKey: KVDRIAVLXAOBDF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 91181028) is benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)c(C)c1.

What is the InChIKey of benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is KVDRIAVLXAOBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-17-10-11-20(18(2)15-17)27(23-25-12-14-31-23)22(28)21-9-6-13-26(21)24(29)30-16-19-7-4-3-5-8-19/h3-5,7-8,10-12,14-15,21H,6,9,13,16H2,1-2H3.

What are the key properties of benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91181028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).