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

C17H21F2N3O6S2 — CID 10161981

IUPACN-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
SMILESCOCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1csc(NS(C)(=O)=O)n1
InChIInChI=1S/C17H21F2N3O6S2/c1-28-7-14(23)15(24)12(5-9-3-10(18)6-11(19)4-9)20-16(25)13-8-29-17(21-13)22-30(2,26)27/h3-4,6,8,12,14-15,23-24H,5,7H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyMFKGLRQFJYZBBY-UHFFFAOYSA-N
MW465.50 g/mol
LogP0.50
Rot. Bonds10

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

N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (PubChem CID 10161981) has the molecular formula C17H21F2N3O6S2 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
PubChem CID10161981
Molecular FormulaC17H21F2N3O6S2
Molecular Weight465.50 g/mol
Exact Mass465.08
IUPAC NameN-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
SMILESCOCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1csc(NS(C)(=O)=O)n1
InChIInChI=1S/C17H21F2N3O6S2/c1-28-7-14(23)15(24)12(5-9-3-10(18)6-11(19)4-9)20-16(25)13-8-29-17(21-13)22-30(2,26)27/h3-4,6,8,12,14-15,23-24H,5,7H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyMFKGLRQFJYZBBY-UHFFFAOYSA-N
XLogP0.50
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22051402
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
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
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methoxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10141375
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
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
N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22394807
N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 20764327
N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10143904
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 10299404
N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 58635606
N-[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22136621

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (CID 10161981) is N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is COCC(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-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The InChIKey is MFKGLRQFJYZBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O6S2/c1-28-7-14(23)15(24)12(5-9-3-10(18)6-11(19)4-9)20-16(25)13-8-29-17(21-13)22-30(2,26)27/h3-4,6,8,12,14-15,23-24H,5,7H2,1-2H3,(H,20,25)(H,21,22).
What are the key properties of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 0.50, 10 rotatable bonds, 4 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-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10161981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).