3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide

C21H22BrN5O2S — CID 42736996

About 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide

3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 42736996) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 42736996
• Molecular Formula: C21H22BrN5O2S
• Molecular Weight: 488.41 g/mol
• Exact Mass: 487.07
• IUPAC Name: 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: CCNC(=O)N(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)Cc1ccccc1
• InChI: InChI=1S/C21H22BrN5O2S/c1-2-23-21(29)27(14-15-7-4-3-5-8-15)12-11-18(28)24-20-26-25-19(30-20)16-9-6-10-17(22)13-16/h3-10,13H,2,11-12,14H2,1H3,(H,23,29)(H,24,26,28)
• InChIKey: RBEBOXKGKOJKHY-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.41
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 42736996) is 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide is CCNC(=O)N(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)Cc1ccccc1.

What is the InChIKey of 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is RBEBOXKGKOJKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-2-23-21(29)27(14-15-7-4-3-5-8-15)12-11-18(28)24-20-26-25-19(30-20)16-9-6-10-17(22)13-16/h3-10,13H,2,11-12,14H2,1H3,(H,23,29)(H,24,26,28).

What are the key properties of 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide?

3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 488.41 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 42736996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).