benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate

C21H31NO2S2 — CID 167619459

IUPACbenzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CSSCC2CCCCC2)CC1
InChIInChI=1S/C21H31NO2S2/c23-21(24-15-18-7-3-1-4-8-18)22-13-11-20(12-14-22)17-26-25-16-19-9-5-2-6-10-19/h1,3-4,7-8,19-20H,2,5-6,9-17H2
InChIKeyMFMXQKLGUOWNDR-UHFFFAOYSA-N
MW393.62 g/mol
LogP6.00
Rot. Bonds7

About benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate

benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate (PubChem CID 167619459) has the molecular formula C21H31NO2S2 and a molecular weight of 393.62 g/mol. Its IUPAC name is benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
PubChem CID167619459
Molecular FormulaC21H31NO2S2
Molecular Weight393.62 g/mol
Exact Mass393.18
IUPAC Namebenzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CSSCC2CCCCC2)CC1
InChIInChI=1S/C21H31NO2S2/c23-21(24-15-18-7-3-1-4-8-18)22-13-11-20(12-14-22)17-26-25-16-19-9-5-2-6-10-19/h1,3-4,7-8,19-20H,2,5-6,9-17H2
InChIKeyMFMXQKLGUOWNDR-UHFFFAOYSA-N
XLogP6.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
CID 167631664
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate
CID 24741051
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate (CID 167619459) is benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CSSCC2CCCCC2)CC1.
What is the InChIKey of benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate?
The InChIKey is MFMXQKLGUOWNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S2/c23-21(24-15-18-7-3-1-4-8-18)22-13-11-20(12-14-22)17-26-25-16-19-9-5-2-6-10-19/h1,3-4,7-8,19-20H,2,5-6,9-17H2.
What are the key properties of benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate?
benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate has a molecular weight of 393.62 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167619459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).