N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

C24H26F2N4O6S2 — CID 10209992

About N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (PubChem CID 10209992) has the molecular formula C24H26F2N4O6S2 and a molecular weight of 568.62 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
• PubChem CID: 10209992
• Molecular Formula: C24H26F2N4O6S2
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.13
• IUPAC Name: N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1csc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C24H26F2N4O6S2/c1-13(27-22(33)15-6-4-3-5-7-15)20(31)21(32)18(10-14-8-16(25)11-17(26)9-14)28-23(34)19-12-37-24(29-19)30-38(2,35)36/h3-9,11-13,18,20-21,31-32H,10H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)/t13-,18+,20-,21-/m1/s1
• InChIKey: YLHLYVIZZROUCA-LGWKTVDISA-N
• XLogP: 1.67
• TPSA: 157.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (CID 10209992) is N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is C[C@@H](NC(=O)c1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1csc(NS(C)(=O)=O)n1.

What is the InChIKey of N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The InChIKey is YLHLYVIZZROUCA-LGWKTVDISA-N. The full InChI is InChI=1S/C24H26F2N4O6S2/c1-13(27-22(33)15-6-4-3-5-7-15)20(31)21(32)18(10-14-8-16(25)11-17(26)9-14)28-23(34)19-12-37-24(29-19)30-38(2,35)36/h3-9,11-13,18,20-21,31-32H,10H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)/t13-,18+,20-,21-/m1/s1.

What are the key properties of N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide has a molecular weight of 568.62 g/mol, XLogP of 1.67, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10209992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).