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

C20H24BrN5O3S — CID 17193804

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

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 17193804) has the molecular formula C20H24BrN5O3S and a molecular weight of 494.42 g/mol. Its IUPAC name is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 17193804
• Molecular Formula: C20H24BrN5O3S
• Molecular Weight: 494.42 g/mol
• Exact Mass: 493.08
• IUPAC Name: N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
• SMILES: CCCCN1CC(C(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)CC1=O
• InChI: InChI=1S/C20H24BrN5O3S/c1-2-3-9-26-12-14(11-17(26)27)19(29)23-20-25-24-16(30-20)7-8-22-18(28)13-5-4-6-15(21)10-13/h4-6,10,14H,2-3,7-9,11-12H2,1H3,(H,22,28)(H,23,25,29)
• InChIKey: GXXJVRMYCIBYKN-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide (CID 17193804) is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide.

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

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

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

The InChIKey is GXXJVRMYCIBYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3S/c1-2-3-9-26-12-14(11-17(26)27)19(29)23-20-25-24-16(30-20)7-8-22-18(28)13-5-4-6-15(21)10-13/h4-6,10,14H,2-3,7-9,11-12H2,1H3,(H,22,28)(H,23,25,29).

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

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 494.42 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17193804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).