1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C22H21Cl2N5O2S — CID 3464780

About 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 3464780) has the molecular formula C22H21Cl2N5O2S and a molecular weight of 490.42 g/mol. Its IUPAC name is 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 3464780
• Molecular Formula: C22H21Cl2N5O2S
• Molecular Weight: 490.42 g/mol
• Exact Mass: 489.08
• IUPAC Name: 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: CN(C)c1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)c3ccc(Cl)c(Cl)c3)s2)cc1
• InChI: InChI=1S/C22H21Cl2N5O2S/c1-28(2)15-8-5-13(6-9-15)20-26-27-22(32-20)25-19(30)18-4-3-11-29(18)21(31)14-7-10-16(23)17(24)12-14/h5-10,12,18H,3-4,11H2,1-2H3,(H,25,27,30)
• InChIKey: CGTZDXGAGAKBLU-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 3464780) is 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is CN(C)c1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)c3ccc(Cl)c(Cl)c3)s2)cc1.

What is the InChIKey of 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is CGTZDXGAGAKBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2S/c1-28(2)15-8-5-13(6-9-15)20-26-27-22(32-20)25-19(30)18-4-3-11-29(18)21(31)14-7-10-16(23)17(24)12-14/h5-10,12,18H,3-4,11H2,1-2H3,(H,25,27,30).

What are the key properties of 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 490.42 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3464780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).