N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide

C28H27BrFN5O3S — CID 162669292

About N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide

N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide (PubChem CID 162669292) has the molecular formula C28H27BrFN5O3S and a molecular weight of 612.53 g/mol. Its IUPAC name is N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide
• PubChem CID: 162669292
• Molecular Formula: C28H27BrFN5O3S
• Molecular Weight: 612.53 g/mol
• Exact Mass: 611.10
• IUPAC Name: N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(F)c(Br)c3)cc2s1
• InChI: InChI=1S/C28H27BrFN5O3S/c29-22-17-20(6-8-23(22)30)31-28(37)35(11-10-34-12-14-38-15-13-34)21-7-9-24-25(18-21)39-27(32-24)33-26(36)16-19-4-2-1-3-5-19/h1-9,17-18H,10-16H2,(H,31,37)(H,32,33,36)
• InChIKey: OXNGSHZLJZHLDB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.53
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide (CID 162669292) is N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(F)c(Br)c3)cc2s1.

What is the InChIKey of N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide?

The InChIKey is OXNGSHZLJZHLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrFN5O3S/c29-22-17-20(6-8-23(22)30)31-28(37)35(11-10-34-12-14-38-15-13-34)21-7-9-24-25(18-21)39-27(32-24)33-26(36)16-19-4-2-1-3-5-19/h1-9,17-18H,10-16H2,(H,31,37)(H,32,33,36).

What are the key properties of N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide?

N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide has a molecular weight of 612.53 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3-bromo-4-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 162669292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).