tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate

C25H32N2O5S — CID 67990234

IUPACtert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccc(CS(C)(=O)=O)cn4)ccc3O2)CC1
InChIInChI=1S/C25H32N2O5S/c1-25(2,3)32-24(28)27-11-9-18(10-12-27)23-14-20-13-19(6-8-22(20)31-23)21-7-5-17(15-26-21)16-33(4,29)30/h5-8,13,15,18,23H,9-12,14,16H2,1-4H3
InChIKeyRWSACSNYSWUFEA-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate (PubChem CID 67990234) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
PubChem CID67990234
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Nametert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccc(CS(C)(=O)=O)cn4)ccc3O2)CC1
InChIInChI=1S/C25H32N2O5S/c1-25(2,3)32-24(28)27-11-9-18(10-12-27)23-14-20-13-19(6-8-22(20)31-23)21-7-5-17(15-26-21)16-33(4,29)30/h5-8,13,15,18,23H,9-12,14,16H2,1-4H3
InChIKeyRWSACSNYSWUFEA-UHFFFAOYSA-N
XLogP4.24
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[4-(aminomethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 67990233
tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 71115064
tert-butyl 4-[5-(4-ethylsulfonylphenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 57389311
tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate
CID 67990213
tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081363
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081518
5-methylsulfonyl-2-[(2R)-2-piperidin-4-yl-2,3-dihydro-1-benzofuran-5-yl]pyridine
CID 67973749
tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
CID 69013164
5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid
CID 70946032
propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 147529275
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
CID 55985019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate (CID 67990234) is tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccc(CS(C)(=O)=O)cn4)ccc3O2)CC1.
What is the InChIKey of tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
The InChIKey is RWSACSNYSWUFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-25(2,3)32-24(28)27-11-9-18(10-12-27)23-14-20-13-19(6-8-22(20)31-23)21-7-5-17(15-26-21)16-33(4,29)30/h5-8,13,15,18,23H,9-12,14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67990234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).