cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate

C28H40N2O5S — CID 54589232

IUPACcyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(C(=O)OC4CCCCC4)CC2)O3)CC1
InChIInChI=1S/C28H40N2O5S/c1-2-18-36(32,33)30-16-12-21(13-17-30)23-8-9-26-24(19-23)20-27(35-26)22-10-14-29(15-11-22)28(31)34-25-6-4-3-5-7-25/h8-9,12,19,22,25,27H,2-7,10-11,13-18,20H2,1H3
InChIKeyQGMBKENQJILTEB-UHFFFAOYSA-N
MW516.70 g/mol
LogP5.00
Rot. Bonds6

About cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate

cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate (PubChem CID 54589232) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
PubChem CID54589232
Molecular FormulaC28H40N2O5S
Molecular Weight516.70 g/mol
Exact Mass516.27
IUPAC Namecyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(C(=O)OC4CCCCC4)CC2)O3)CC1
InChIInChI=1S/C28H40N2O5S/c1-2-18-36(32,33)30-16-12-21(13-17-30)23-8-9-26-24(19-23)20-27(35-26)22-10-14-29(15-11-22)28(31)34-25-6-4-3-5-7-25/h8-9,12,19,22,25,27H,2-7,10-11,13-18,20H2,1H3
InChIKeyQGMBKENQJILTEB-UHFFFAOYSA-N
XLogP5.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
The IUPAC name of cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate (CID 54589232) is cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
The canonical SMILES for cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate is CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(C(=O)OC4CCCCC4)CC2)O3)CC1.
What is the InChIKey of cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
The InChIKey is QGMBKENQJILTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-2-18-36(32,33)30-16-12-21(13-17-30)23-8-9-26-24(19-23)20-27(35-26)22-10-14-29(15-11-22)28(31)34-25-6-4-3-5-7-25/h8-9,12,19,22,25,27H,2-7,10-11,13-18,20H2,1H3.
What are the key properties of cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate has a molecular weight of 516.70 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54589232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).