[1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate

C22H23N5O2S — CID 175231239

IUPAC[1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate
SMILESCCc1c(C#N)c(SCc2ccccc2)nc(N2CCC(OC(N)=O)CC2)c1C#N
InChIInChI=1S/C22H23N5O2S/c1-2-17-18(12-23)20(27-10-8-16(9-11-27)29-22(25)28)26-21(19(17)13-24)30-14-15-6-4-3-5-7-15/h3-7,16H,2,8-11,14H2,1H3,(H2,25,28)
InChIKeyYRBIEXWPBPJLSM-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.74
Rot. Bonds6

About [1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate

[1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate (PubChem CID 175231239) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is [1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate
PubChem CID175231239
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name[1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate
SMILESCCc1c(C#N)c(SCc2ccccc2)nc(N2CCC(OC(N)=O)CC2)c1C#N
InChIInChI=1S/C22H23N5O2S/c1-2-17-18(12-23)20(27-10-8-16(9-11-27)29-22(25)28)26-21(19(17)13-24)30-14-15-6-4-3-5-7-15/h3-7,16H,2,8-11,14H2,1H3,(H2,25,28)
InChIKeyYRBIEXWPBPJLSM-UHFFFAOYSA-N
XLogP3.74
TPSA116.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate?
The IUPAC name of [1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate (CID 175231239) is [1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate.
What is the SMILES notation for [1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate?
The canonical SMILES for [1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate is CCc1c(C#N)c(SCc2ccccc2)nc(N2CCC(OC(N)=O)CC2)c1C#N.
What is the InChIKey of [1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate?
The InChIKey is YRBIEXWPBPJLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-2-17-18(12-23)20(27-10-8-16(9-11-27)29-22(25)28)26-21(19(17)13-24)30-14-15-6-4-3-5-7-15/h3-7,16H,2,8-11,14H2,1H3,(H2,25,28).
What are the key properties of [1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate?
[1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate has a molecular weight of 421.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-benzylsulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl)piperidin-4-yl] carbamate is sourced from PubChem (CID 175231239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).