N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

C22H30F2N4O6S2 — CID 22051402

About N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (PubChem CID 22051402) has the molecular formula C22H30F2N4O6S2 and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
• PubChem CID: 22051402
• Molecular Formula: C22H30F2N4O6S2
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.16
• IUPAC Name: N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
• SMILES: CCCCC(NC(C)=O)C(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1csc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C22H30F2N4O6S2/c1-4-5-6-16(25-12(2)29)19(30)20(31)17(9-13-7-14(23)10-15(24)8-13)26-21(32)18-11-35-22(27-18)28-36(3,33)34/h7-8,10-11,16-17,19-20,30-31H,4-6,9H2,1-3H3,(H,25,29)(H,26,32)(H,27,28)
• InChIKey: AEMYAEOCBDNYFY-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 157.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (CID 22051402) is N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is CCCCC(NC(C)=O)C(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1csc(NS(C)(=O)=O)n1.

What is the InChIKey of N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The InChIKey is AEMYAEOCBDNYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O6S2/c1-4-5-6-16(25-12(2)29)19(30)20(31)17(9-13-7-14(23)10-15(24)8-13)26-21(32)18-11-35-22(27-18)28-36(3,33)34/h7-8,10-11,16-17,19-20,30-31H,4-6,9H2,1-3H3,(H,25,29)(H,26,32)(H,27,28).

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

N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 1.55, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 22051402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).