2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C25H22BrN5O3S — CID 42758095

About 2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 42758095) has the molecular formula C25H22BrN5O3S and a molecular weight of 552.45 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• PubChem CID: 42758095
• Molecular Formula: C25H22BrN5O3S
• Molecular Weight: 552.45 g/mol
• Exact Mass: 551.06
• IUPAC Name: 2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• SMILES: COc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)Nc3ccc(Br)cc3)s2)c1
• InChI: InChI=1S/C25H22BrN5O3S/c1-34-20-9-5-8-17(15-20)23-30-31-25(35-23)29-22(32)21(14-16-6-3-2-4-7-16)28-24(33)27-19-12-10-18(26)11-13-19/h2-13,15,21H,14H2,1H3,(H2,27,28,33)(H,29,31,32)
• InChIKey: QJVKDVJBCQIHRM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.45
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 42758095) is 2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is COc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)Nc3ccc(Br)cc3)s2)c1.

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

The InChIKey is QJVKDVJBCQIHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O3S/c1-34-20-9-5-8-17(15-20)23-30-31-25(35-23)29-22(32)21(14-16-6-3-2-4-7-16)28-24(33)27-19-12-10-18(26)11-13-19/h2-13,15,21H,14H2,1H3,(H2,27,28,33)(H,29,31,32).

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

2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 552.45 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 42758095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).