(2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C27H26FN3O7S — CID 92906666

About (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 92906666) has the molecular formula C27H26FN3O7S and a molecular weight of 555.58 g/mol. Its IUPAC name is (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 92906666
• Molecular Formula: C27H26FN3O7S
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.15
• IUPAC Name: (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: O=C(NC[C@H]1CCCO1)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C27H26FN3O7S/c28-19-11-9-18(10-12-19)16-30(24(32)17-31-27(34)21-6-1-2-8-23(21)39(31,35)36)25(22-7-4-14-38-22)26(33)29-15-20-5-3-13-37-20/h1-2,4,6-12,14,20,25H,3,5,13,15-17H2,(H,29,33)/t20-,25-/m1/s1
• InChIKey: LAWFSAQGLPPLSE-CJFMBICVSA-N
• XLogP: 2.63
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 92906666) is (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(NC[C@H]1CCCO1)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is LAWFSAQGLPPLSE-CJFMBICVSA-N. The full InChI is InChI=1S/C27H26FN3O7S/c28-19-11-9-18(10-12-19)16-30(24(32)17-31-27(34)21-6-1-2-8-23(21)39(31,35)36)25(22-7-4-14-38-22)26(33)29-15-20-5-3-13-37-20/h1-2,4,6-12,14,20,25H,3,5,13,15-17H2,(H,29,33)/t20-,25-/m1/s1.

What are the key properties of (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 555.58 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 92906666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).