N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide

C22H22ClF3N4O5S — CID 87078457

About N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide

N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide (PubChem CID 87078457) has the molecular formula C22H22ClF3N4O5S and a molecular weight of 546.96 g/mol. Its IUPAC name is N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide.

Molecular Properties

• Compound Name: N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide
• PubChem CID: 87078457
• Molecular Formula: C22H22ClF3N4O5S
• Molecular Weight: 546.96 g/mol
• Exact Mass: 546.10
• IUPAC Name: N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CON(C=O)c1nc2cc(F)c(F)cc2s1)C[C@@H](O)CO
• InChI: InChI=1S/C22H22ClF3N4O5S/c1-12(33)30(27-8-13-3-2-4-16(24)21(13)23)14(5-15(34)9-31)10-35-29(11-32)22-28-19-6-17(25)18(26)7-20(19)36-22/h2-4,6-7,11,14-15,27,31,34H,5,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: SWIRGRVKFFUDKH-LSDHHAIUSA-N
• XLogP: 2.93
• TPSA: 115.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.96
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide?

The IUPAC name of N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide (CID 87078457) is N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide.

What is the SMILES notation for N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide?

The canonical SMILES for N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CON(C=O)c1nc2cc(F)c(F)cc2s1)C[C@@H](O)CO.

What is the InChIKey of N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide?

The InChIKey is SWIRGRVKFFUDKH-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H22ClF3N4O5S/c1-12(33)30(27-8-13-3-2-4-16(24)21(13)23)14(5-15(34)9-31)10-35-29(11-32)22-28-19-6-17(25)18(26)7-20(19)36-22/h2-4,6-7,11,14-15,27,31,34H,5,8-10H2,1H3/t14-,15+/m0/s1.

What are the key properties of N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide?

N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide has a molecular weight of 546.96 g/mol, XLogP of 2.93, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-N-(5,6-difluoro-1,3-benzothiazol-2-yl)formamide is sourced from PubChem (CID 87078457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).