(1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate

C25H38N4O6S — CID 11569944

IUPAC(1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCN1CCCC(OC(=O)N2CCC(CS(=O)(=O)N3CCC(c4ccccc4)CC3)(C(=O)NO)CC2)C1
InChIInChI=1S/C25H38N4O6S/c1-27-13-5-8-22(18-27)35-24(31)28-16-11-25(12-17-28,23(30)26-32)19-36(33,34)29-14-9-21(10-15-29)20-6-3-2-4-7-20/h2-4,6-7,21-22,32H,5,8-19H2,1H3,(H,26,30)
InChIKeySJESVZBXCANQNE-UHFFFAOYSA-N
MW522.67 g/mol
LogP2.01
Rot. Bonds6

About (1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate

(1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 11569944) has the molecular formula C25H38N4O6S and a molecular weight of 522.67 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID11569944
Molecular FormulaC25H38N4O6S
Molecular Weight522.67 g/mol
Exact Mass522.25
IUPAC Name(1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCN1CCCC(OC(=O)N2CCC(CS(=O)(=O)N3CCC(c4ccccc4)CC3)(C(=O)NO)CC2)C1
InChIInChI=1S/C25H38N4O6S/c1-27-13-5-8-22(18-27)35-24(31)28-16-11-25(12-17-28,23(30)26-32)19-36(33,34)29-14-9-21(10-15-29)20-6-3-2-4-7-20/h2-4,6-7,21-22,32H,5,8-19H2,1H3,(H,26,30)
InChIKeySJESVZBXCANQNE-UHFFFAOYSA-N
XLogP2.01
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 73005375
(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 11684846
4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid
CID 91319180
oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 73066011
oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 73044179
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
(1-methylpiperidin-3-yl) 2-phenylacetate
CID 86143291
(1-methylpiperidin-3-yl) 2-bromobenzoate
CID 4991215
(1-methylpiperidin-3-yl) 2-hydroxy-2-phenylacetate
CID 118541578
[(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
1-methyl-3-phenylpyrrolidine;oxalic acid
CID 46907274
[4-(methoxymethyl)piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 120622590

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate (CID 11569944) is (1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate is CN1CCCC(OC(=O)N2CCC(CS(=O)(=O)N3CCC(c4ccccc4)CC3)(C(=O)NO)CC2)C1.
What is the InChIKey of (1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is SJESVZBXCANQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O6S/c1-27-13-5-8-22(18-27)35-24(31)28-16-11-25(12-17-28,23(30)26-32)19-36(33,34)29-14-9-21(10-15-29)20-6-3-2-4-7-20/h2-4,6-7,21-22,32H,5,8-19H2,1H3,(H,26,30).
What are the key properties of (1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
(1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 522.67 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11569944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).