N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

C18H23F2N3O6S2 — CID 10299404

IUPACN-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESCSCCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C18H23F2N3O6S2/c1-30-4-3-15(24)16(25)13(7-10-5-11(19)8-12(20)6-10)21-17(26)14-9-29-18(22-14)23-31(2,27)28/h5-6,8-9,13,15-16,24-25H,3-4,7H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyJCKJVSQXBWBALU-UHFFFAOYSA-N
MW479.53 g/mol
LogP1.14
Rot. Bonds11

About N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (PubChem CID 10299404) has the molecular formula C18H23F2N3O6S2 and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
PubChem CID10299404
Molecular FormulaC18H23F2N3O6S2
Molecular Weight479.53 g/mol
Exact Mass479.10
IUPAC NameN-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESCSCCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C18H23F2N3O6S2/c1-30-4-3-15(24)16(25)13(7-10-5-11(19)8-12(20)6-10)21-17(26)14-9-29-18(22-14)23-31(2,27)28/h5-6,8-9,13,15-16,24-25H,3-4,7H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyJCKJVSQXBWBALU-UHFFFAOYSA-N
XLogP1.14
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 22136638
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 10145246
N-(6-cyano-3,4-dihydroxy-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 22394836
N-(7-cyano-3,4-dihydroxy-1-phenylheptan-2-yl)-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 22394889
N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
CID 10162364
N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22394807
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide
CID 69413993
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide
CID 21086576
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 10161981
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide
CID 21086639
N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 58635634
N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22051402

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (CID 10299404) is N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is CSCCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The InChIKey is JCKJVSQXBWBALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O6S2/c1-30-4-3-15(24)16(25)13(7-10-5-11(19)8-12(20)6-10)21-17(26)14-9-29-18(22-14)23-31(2,27)28/h5-6,8-9,13,15-16,24-25H,3-4,7H2,1-2H3,(H,21,26)(H,22,23).
What are the key properties of N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 1.14, 11 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-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10299404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).