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

C26H31N5O2S — CID 3380813

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

1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 3380813) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 3380813
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: 1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCc1ccc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1
• InChI: InChI=1S/C26H31N5O2S/c1-4-5-7-18-9-11-20(12-10-18)25(33)31-17-6-8-22(31)23(32)27-26-29-28-24(34-26)19-13-15-21(16-14-19)30(2)3/h9-16,22H,4-8,17H2,1-3H3,(H,27,29,32)
• InChIKey: IMIDLDRNYGKLHC-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 3380813) is 1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is CCCCc1ccc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1.

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

The InChIKey is IMIDLDRNYGKLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-4-5-7-18-9-11-20(12-10-18)25(33)31-17-6-8-22(31)23(32)27-26-29-28-24(34-26)19-13-15-21(16-14-19)30(2)3/h9-16,22H,4-8,17H2,1-3H3,(H,27,29,32).

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

1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3380813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).