3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

C20H18BrFN4O3S — CID 55773674

About 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 55773674) has the molecular formula C20H18BrFN4O3S and a molecular weight of 493.36 g/mol. Its IUPAC name is 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 55773674
• Molecular Formula: C20H18BrFN4O3S
• Molecular Weight: 493.36 g/mol
• Exact Mass: 492.03
• IUPAC Name: 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: COc1ccc(-c2csc(NC(=O)CCNC(=O)Nc3ccc(Br)cc3)n2)cc1F
• InChI: InChI=1S/C20H18BrFN4O3S/c1-29-17-7-2-12(10-15(17)22)16-11-30-20(25-16)26-18(27)8-9-23-19(28)24-14-5-3-13(21)4-6-14/h2-7,10-11H,8-9H2,1H3,(H2,23,24,28)(H,25,26,27)
• InChIKey: XAVQBBGTCCPESR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.36
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 55773674) is 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1ccc(-c2csc(NC(=O)CCNC(=O)Nc3ccc(Br)cc3)n2)cc1F.

What is the InChIKey of 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is XAVQBBGTCCPESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O3S/c1-29-17-7-2-12(10-15(17)22)16-11-30-20(25-16)26-18(27)8-9-23-19(28)24-14-5-3-13(21)4-6-14/h2-7,10-11H,8-9H2,1H3,(H2,23,24,28)(H,25,26,27).

What are the key properties of 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 493.36 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55773674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).