N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide

C27H32F2N4O7S2 — CID 22051407

About N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide

N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 22051407) has the molecular formula C27H32F2N4O7S2 and a molecular weight of 626.70 g/mol. Its IUPAC name is N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
• PubChem CID: 22051407
• Molecular Formula: C27H32F2N4O7S2
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.17
• IUPAC Name: N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
• SMILES: COCCC(NC(=O)c1ccccc1)C(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C27H32F2N4O7S2/c1-33(42(3,38)39)27-32-22(15-41-27)26(37)31-21(13-16-11-18(28)14-19(29)12-16)24(35)23(34)20(9-10-40-2)30-25(36)17-7-5-4-6-8-17/h4-8,11-12,14-15,20-21,23-24,34-35H,9-10,13H2,1-3H3,(H,30,36)(H,31,37)
• InChIKey: FZDRZMDSHUKEHZ-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 158.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide (CID 22051407) is N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide is COCCC(NC(=O)c1ccccc1)C(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?

The InChIKey is FZDRZMDSHUKEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O7S2/c1-33(42(3,38)39)27-32-22(15-41-27)26(37)31-21(13-16-11-18(28)14-19(29)12-16)24(35)23(34)20(9-10-40-2)30-25(36)17-7-5-4-6-8-17/h4-8,11-12,14-15,20-21,23-24,34-35H,9-10,13H2,1-3H3,(H,30,36)(H,31,37).

What are the key properties of N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?

N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 626.70 g/mol, XLogP of 1.72, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 22051407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).