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

C25H36N2O5S — CID 71287404

IUPACpropan-2-yl 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)OC(C)C)CC2)O3)CC1
InChIInChI=1S/C25H36N2O5S/c1-4-15-33(29,30)27-13-9-19(10-14-27)21-5-6-23-22(16-21)17-24(32-23)20-7-11-26(12-8-20)25(28)31-18(2)3/h5-6,9,16,18,20,24H,4,7-8,10-15,17H2,1-3H3
InChIKeyIASOXBUPYJVERA-UHFFFAOYSA-N
MW476.64 g/mol
LogP4.08
Rot. Bonds6

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

propan-2-yl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate (PubChem CID 71287404) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is propan-2-yl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
PubChem CID71287404
Molecular FormulaC25H36N2O5S
Molecular Weight476.64 g/mol
Exact Mass476.23
IUPAC Namepropan-2-yl 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)OC(C)C)CC2)O3)CC1
InChIInChI=1S/C25H36N2O5S/c1-4-15-33(29,30)27-13-9-19(10-14-27)21-5-6-23-22(16-21)17-24(32-23)20-7-11-26(12-8-20)25(28)31-18(2)3/h5-6,9,16,18,20,24H,4,7-8,10-15,17H2,1-3H3
InChIKeyIASOXBUPYJVERA-UHFFFAOYSA-N
XLogP4.08
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate (CID 71287404) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 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)OC(C)C)CC2)O3)CC1.
What is the InChIKey of propan-2-yl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
The InChIKey is IASOXBUPYJVERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-4-15-33(29,30)27-13-9-19(10-14-27)21-5-6-23-22(16-21)17-24(32-23)20-7-11-26(12-8-20)25(28)31-18(2)3/h5-6,9,16,18,20,24H,4,7-8,10-15,17H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
propan-2-yl 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 476.64 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 71287404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).