N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide

C25H29BrN4O4S — CID 42737325

About N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide

N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide (PubChem CID 42737325) has the molecular formula C25H29BrN4O4S and a molecular weight of 561.50 g/mol. Its IUPAC name is N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide
• PubChem CID: 42737325
• Molecular Formula: C25H29BrN4O4S
• Molecular Weight: 561.50 g/mol
• Exact Mass: 560.11
• IUPAC Name: N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide
• SMILES: CCCCOc1ccc(C(=O)N(CCOC)CCC(=O)Nc2nnc(-c3cccc(Br)c3)s2)cc1
• InChI: InChI=1S/C25H29BrN4O4S/c1-3-4-15-34-21-10-8-18(9-11-21)24(32)30(14-16-33-2)13-12-22(31)27-25-29-28-23(35-25)19-6-5-7-20(26)17-19/h5-11,17H,3-4,12-16H2,1-2H3,(H,27,29,31)
• InChIKey: GFVCPJTZQKSJDO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide (CID 42737325) is N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide.

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

The canonical SMILES for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide is CCCCOc1ccc(C(=O)N(CCOC)CCC(=O)Nc2nnc(-c3cccc(Br)c3)s2)cc1.

What is the InChIKey of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide?

The InChIKey is GFVCPJTZQKSJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O4S/c1-3-4-15-34-21-10-8-18(9-11-21)24(32)30(14-16-33-2)13-12-22(31)27-25-29-28-23(35-25)19-6-5-7-20(26)17-19/h5-11,17H,3-4,12-16H2,1-2H3,(H,27,29,31).

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

N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 561.50 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42737325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).