5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide

C23H27FN2O5S — CID 142195335

IUPAC5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide
SMILESCSCCC(O)C(O)C(Cc1cccc(F)c1)NC(=O)c1cc(C(C)=O)cc(C(N)=O)c1
InChIInChI=1S/C23H27FN2O5S/c1-13(27)15-10-16(22(25)30)12-17(11-15)23(31)26-19(21(29)20(28)6-7-32-2)9-14-4-3-5-18(24)8-14/h3-5,8,10-12,19-21,28-29H,6-7,9H2,1-2H3,(H2,25,30)(H,26,31)
InChIKeyPKWIMNKTKILLJS-UHFFFAOYSA-N
MW462.54 g/mol
LogP1.94
Rot. Bonds11

About 5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide

5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 142195335) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is 5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide
PubChem CID142195335
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide
SMILESCSCCC(O)C(O)C(Cc1cccc(F)c1)NC(=O)c1cc(C(C)=O)cc(C(N)=O)c1
InChIInChI=1S/C23H27FN2O5S/c1-13(27)15-10-16(22(25)30)12-17(11-15)23(31)26-19(21(29)20(28)6-7-32-2)9-14-4-3-5-18(24)8-14/h3-5,8,10-12,19-21,28-29H,6-7,9H2,1-2H3,(H2,25,30)(H,26,31)
InChIKeyPKWIMNKTKILLJS-UHFFFAOYSA-N
XLogP1.94
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 22394794
1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 22394850
3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 142195429
1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10302544
1-N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methylsulfanylheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
CID 159165603
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 10299404
1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 22051306
1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 23577953
1-N-[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68608351
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
1-N-[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10188968
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide
CID 21085221

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide (CID 142195335) is 5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide is CSCCC(O)C(O)C(Cc1cccc(F)c1)NC(=O)c1cc(C(C)=O)cc(C(N)=O)c1.
What is the InChIKey of 5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is PKWIMNKTKILLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-13(27)15-10-16(22(25)30)12-17(11-15)23(31)26-19(21(29)20(28)6-7-32-2)9-14-4-3-5-18(24)8-14/h3-5,8,10-12,19-21,28-29H,6-7,9H2,1-2H3,(H2,25,30)(H,26,31).
What are the key properties of 5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide?
5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 462.54 g/mol, XLogP of 1.94, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 142195335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).