N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

C22H23F2IN4O4S2 — CID 57483627

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (PubChem CID 57483627) has the molecular formula C22H23F2IN4O4S2 and a molecular weight of 636.48 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
• PubChem CID: 57483627
• Molecular Formula: C22H23F2IN4O4S2
• Molecular Weight: 636.48 g/mol
• Exact Mass: 636.02
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
• SMILES: CS(=O)(=O)Nc1nc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(I)c2)cs1
• InChI: InChI=1S/C22H23F2IN4O4S2/c1-35(32,33)29-22-28-19(12-34-22)21(31)27-18(8-14-5-15(23)9-16(24)6-14)20(30)11-26-10-13-3-2-4-17(25)7-13/h2-7,9,12,18,20,26,30H,8,10-11H2,1H3,(H,27,31)(H,28,29)/t18-,20-/m0/s1
• InChIKey: TVQMVDXEBULKGD-ICSRJNTNSA-N
• XLogP: 2.89
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (CID 57483627) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is CS(=O)(=O)Nc1nc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(I)c2)cs1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The InChIKey is TVQMVDXEBULKGD-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H23F2IN4O4S2/c1-35(32,33)29-22-28-19(12-34-22)21(31)27-18(8-14-5-15(23)9-16(24)6-14)20(30)11-26-10-13-3-2-4-17(25)7-13/h2-7,9,12,18,20,26,30H,8,10-11H2,1H3,(H,27,31)(H,28,29)/t18-,20-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide has a molecular weight of 636.48 g/mol, XLogP of 2.89, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 57483627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).