1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C21H27N5O4S — CID 17193802

About 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 17193802) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 17193802
• Molecular Formula: C21H27N5O4S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.18
• IUPAC Name: 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCCCN1CC(C(=O)Nc2nnc(CCNC(=O)c3cccc(OC)c3)s2)CC1=O
• InChI: InChI=1S/C21H27N5O4S/c1-3-4-10-26-13-15(12-18(26)27)20(29)23-21-25-24-17(31-21)8-9-22-19(28)14-6-5-7-16(11-14)30-2/h5-7,11,15H,3-4,8-10,12-13H2,1-2H3,(H,22,28)(H,23,25,29)
• InChIKey: NCYLSDJXLISDGF-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 17193802) is 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)Nc2nnc(CCNC(=O)c3cccc(OC)c3)s2)CC1=O.

What is the InChIKey of 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is NCYLSDJXLISDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-3-4-10-26-13-15(12-18(26)27)20(29)23-21-25-24-17(31-21)8-9-22-19(28)14-6-5-7-16(11-14)30-2/h5-7,11,15H,3-4,8-10,12-13H2,1-2H3,(H,22,28)(H,23,25,29).

What are the key properties of 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17193802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).