N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide

C20H21BrN4O3S2 — CID 42737034

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide (PubChem CID 42737034) has the molecular formula C20H21BrN4O3S2 and a molecular weight of 509.45 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide
• PubChem CID: 42737034
• Molecular Formula: C20H21BrN4O3S2
• Molecular Weight: 509.45 g/mol
• Exact Mass: 508.02
• IUPAC Name: N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide
• SMILES: COCCN(CCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)C(=O)Cc1cccs1
• InChI: InChI=1S/C20H21BrN4O3S2/c1-28-11-10-25(18(27)13-16-3-2-12-29-16)9-8-17(26)22-20-24-23-19(30-20)14-4-6-15(21)7-5-14/h2-7,12H,8-11,13H2,1H3,(H,22,24,26)
• InChIKey: YSAQJGDBYQKMOG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide (CID 42737034) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide.

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

The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide is COCCN(CCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)C(=O)Cc1cccs1.

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

The InChIKey is YSAQJGDBYQKMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S2/c1-28-11-10-25(18(27)13-16-3-2-12-29-16)9-8-17(26)22-20-24-23-19(30-20)14-4-6-15(21)7-5-14/h2-7,12H,8-11,13H2,1H3,(H,22,24,26).

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

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide has a molecular weight of 509.45 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide is sourced from PubChem (CID 42737034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).