[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

C27H31N3O4S — CID 27027908

IUPAC[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C27H31N3O4S/c31-25(30-16-14-29(15-17-30)24-12-6-7-13-28-24)18-33-27(32)26-22(19-35-20-8-2-1-3-9-20)21-10-4-5-11-23(21)34-26/h4-7,10-13,20H,1-3,8-9,14-19H2
InChIKeyKOWNXVPILURZNI-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.90
Rot. Bonds7

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 27027908) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID27027908
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C27H31N3O4S/c31-25(30-16-14-29(15-17-30)24-12-6-7-13-28-24)18-33-27(32)26-22(19-35-20-8-2-1-3-9-20)21-10-4-5-11-23(21)34-26/h4-7,10-13,20H,1-3,8-9,14-19H2
InChIKeyKOWNXVPILURZNI-UHFFFAOYSA-N
XLogP4.90
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-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

[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2479592
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-phenylfuran-2-carboxylate
CID 38212425
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate
CID 27012435
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42972260
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
[2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 4317210
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42977927
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7542257
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16610704
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 3681923
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 38167689

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 27027908) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is O=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1oc2ccccc2c1CSC1CCCCC1.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is KOWNXVPILURZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c31-25(30-16-14-29(15-17-30)24-12-6-7-13-28-24)18-33-27(32)26-22(19-35-20-8-2-1-3-9-20)21-10-4-5-11-23(21)34-26/h4-7,10-13,20H,1-3,8-9,14-19H2.
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 27027908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).