N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide

C22H24BrN5O3S — CID 4538208

About N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide

N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide (PubChem CID 4538208) has the molecular formula C22H24BrN5O3S and a molecular weight of 518.44 g/mol. Its IUPAC name is N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide.

Molecular Properties

• Compound Name: N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide
• PubChem CID: 4538208
• Molecular Formula: C22H24BrN5O3S
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.08
• IUPAC Name: N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide
• SMILES: CCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)Nc1cccc(OC)c1
• InChI: InChI=1S/C22H24BrN5O3S/c1-3-11-28(22(30)24-17-8-5-9-18(14-17)31-2)12-10-19(29)25-21-27-26-20(32-21)15-6-4-7-16(23)13-15/h4-9,13-14H,3,10-12H2,1-2H3,(H,24,30)(H,25,27,29)
• InChIKey: ZXFMNMXYORBSBW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide?

The IUPAC name of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide (CID 4538208) is N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide.

What is the SMILES notation for N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide?

The canonical SMILES for N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide is CCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)Nc1cccc(OC)c1.

What is the InChIKey of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide?

The InChIKey is ZXFMNMXYORBSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O3S/c1-3-11-28(22(30)24-17-8-5-9-18(14-17)31-2)12-10-19(29)25-21-27-26-20(32-21)15-6-4-7-16(23)13-15/h4-9,13-14H,3,10-12H2,1-2H3,(H,24,30)(H,25,27,29).

What are the key properties of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide?

N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide has a molecular weight of 518.44 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide is sourced from PubChem (CID 4538208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).