[(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

C24H33N5O7S — CID 44580109

IUPAC[(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCOC3)CC2)CC1
InChIInChI=1S/C24H33N5O7S/c1-18-14-19(15-25)2-3-21(18)27-9-11-29(12-10-27)37(33,34)17-24(22(30)26-32)5-7-28(8-6-24)23(31)36-20-4-13-35-16-20/h2-3,14,20,32H,4-13,16-17H2,1H3,(H,26,30)/t20-/m1/s1
InChIKeyAQXFSOLTNZQWIK-HXUWFJFHSA-N
MW535.62 g/mol
LogP0.83
Rot. Bonds6

About [(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

[(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (PubChem CID 44580109) has the molecular formula C24H33N5O7S and a molecular weight of 535.62 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
PubChem CID44580109
Molecular FormulaC24H33N5O7S
Molecular Weight535.62 g/mol
Exact Mass535.21
IUPAC Name[(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCOC3)CC2)CC1
InChIInChI=1S/C24H33N5O7S/c1-18-14-19(15-25)2-3-21(18)27-9-11-29(12-10-27)37(33,34)17-24(22(30)26-32)5-7-28(8-6-24)23(31)36-20-4-13-35-16-20/h2-3,14,20,32H,4-13,16-17H2,1H3,(H,26,30)/t20-/m1/s1
InChIKeyAQXFSOLTNZQWIK-HXUWFJFHSA-N
XLogP0.83
TPSA152.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 73066011
oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 73049103
[(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 11678539
[(3S)-oxolan-3-yl] 4-(hydroxycarbamoyl)-4-[[4-(2,4,6-trifluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
CID 11706614
oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234667
[(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
CID 87979284
(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 11684846
[(2R)-2-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 4-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 87803517
(3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-N-hydroxy-2-N,2-N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5-dicarboxamide
CID 57328927
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 77466261
4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
CID 54934420

Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The IUPAC name of [(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (CID 44580109) is [(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for [(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for [(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCOC3)CC2)CC1.
What is the InChIKey of [(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The InChIKey is AQXFSOLTNZQWIK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33N5O7S/c1-18-14-19(15-25)2-3-21(18)27-9-11-29(12-10-27)37(33,34)17-24(22(30)26-32)5-7-28(8-6-24)23(31)36-20-4-13-35-16-20/h2-3,14,20,32H,4-13,16-17H2,1H3,(H,26,30)/t20-/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
[(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 44580109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).