methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate

C18H26N2O2S — CID 11823846

IUPACmethyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccccc2SC2CCCCC2)CC1
InChIInChI=1S/C18H26N2O2S/c1-22-18(21)20-13-11-19(12-14-20)16-9-5-6-10-17(16)23-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3
InChIKeyDAKYLHUANYEJQJ-UHFFFAOYSA-N
MW334.48 g/mol
LogP4.00
Rot. Bonds3

About methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate

methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate (PubChem CID 11823846) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate
PubChem CID11823846
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Namemethyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccccc2SC2CCCCC2)CC1
InChIInChI=1S/C18H26N2O2S/c1-22-18(21)20-13-11-19(12-14-20)16-9-5-6-10-17(16)23-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3
InChIKeyDAKYLHUANYEJQJ-UHFFFAOYSA-N
XLogP4.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate
CID 130367120
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075791
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
methyl 4-[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate
CID 54547751
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
methoxyethane;1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]ethanone
CID 144655686
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 112825876

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate (CID 11823846) is methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate is COC(=O)N1CCN(c2ccccc2SC2CCCCC2)CC1.
What is the InChIKey of methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate?
The InChIKey is DAKYLHUANYEJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-22-18(21)20-13-11-19(12-14-20)16-9-5-6-10-17(16)23-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3.
What are the key properties of methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate?
methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate has a molecular weight of 334.48 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 11823846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).