benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate

C24H30N2O2S — CID 102542185

IUPACbenzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1c1cccnc1SC1CCCCC1
InChIInChI=1S/C24H30N2O2S/c27-24(28-18-19-10-3-1-4-11-19)26-17-8-7-15-22(26)21-14-9-16-25-23(21)29-20-12-5-2-6-13-20/h1,3-4,9-11,14,16,20,22H,2,5-8,12-13,15,17-18H2
InChIKeyWZGUZSFFCMDKGX-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.37
Rot. Bonds5

About benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate

benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate (PubChem CID 102542185) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
PubChem CID102542185
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Namebenzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1c1cccnc1SC1CCCCC1
InChIInChI=1S/C24H30N2O2S/c27-24(28-18-19-10-3-1-4-11-19)26-17-8-7-15-22(26)21-14-9-16-25-23(21)29-20-12-5-2-6-13-20/h1,3-4,9-11,14,16,20,22H,2,5-8,12-13,15,17-18H2
InChIKeyWZGUZSFFCMDKGX-UHFFFAOYSA-N
XLogP6.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541678
benzyl 2-(2-anilino-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102540544
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541660
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102541216
benzyl 2-(4-methyl-6-piperidin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102543168
benzyl 2-(4-methyl-6-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102542994
1-[2-(2-phenylmethoxy-3-pyridinyl)pyrrolidin-1-yl]ethanone
CID 102539508
benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 175062089
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate (CID 102542185) is benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1c1cccnc1SC1CCCCC1.
What is the InChIKey of benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate?
The InChIKey is WZGUZSFFCMDKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c27-24(28-18-19-10-3-1-4-11-19)26-17-8-7-15-22(26)21-14-9-16-25-23(21)29-20-12-5-2-6-13-20/h1,3-4,9-11,14,16,20,22H,2,5-8,12-13,15,17-18H2.
What are the key properties of benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate?
benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate has a molecular weight of 410.58 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 102542185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).