N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

C24H34F2N4O6S2 — CID 23577905

About N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (PubChem CID 23577905) has the molecular formula C24H34F2N4O6S2 and a molecular weight of 576.69 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
• PubChem CID: 23577905
• Molecular Formula: C24H34F2N4O6S2
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.19
• IUPAC Name: N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)CNC(=O)C(C(C)C)C(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1csc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C24H34F2N4O6S2/c1-12(2)10-27-23(34)19(13(3)4)21(32)20(31)17(8-14-6-15(25)9-16(26)7-14)28-22(33)18-11-37-24(29-18)30-38(5,35)36/h6-7,9,11-13,17,19-21,31-32H,8,10H2,1-5H3,(H,27,34)(H,28,33)(H,29,30)
• InChIKey: MSRJEVIIGAXLGN-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 157.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (CID 23577905) is N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)C(C(C)C)C(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1csc(NS(C)(=O)=O)n1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The InChIKey is MSRJEVIIGAXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N4O6S2/c1-12(2)10-27-23(34)19(13(3)4)21(32)20(31)17(8-14-6-15(25)9-16(26)7-14)28-22(33)18-11-37-24(29-18)30-38(5,35)36/h6-7,9,11-13,17,19-21,31-32H,8,10H2,1-5H3,(H,27,34)(H,28,33)(H,29,30).

What are the key properties of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide has a molecular weight of 576.69 g/mol, XLogP of 1.90, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23577905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).