[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone

C74H74Cl2N8O9S — CID 162233580

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4Cl)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(CSCc4ccccc4)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cn4cc(Cl)cn4)o3)CC1)CO2
InChIInChI=1S/C26H23ClN2O3.C26H28N2O3S.C22H23ClN4O3/c27-22-4-2-1-3-19(22)6-7-20-8-10-24(32-20)25(30)29-13-11-26(12-14-29)17-31-23-9-5-18(16-28)15-21(23)26;27-15-20-6-8-23-22(14-20)26(18-30-23)10-12-28(13-11-26)25(29)24-9-7-21(31-24)17-32-16-19-4-2-1-3-5-19;23-16-11-25-27(12-16)13-17-2-4-20(30-17)21(28)26-7-5-22(6-8-26)14-29-19-3-1-15(10-24)9-18(19)22/h1-5,8-10,15H,11-14,16-17,28H2;1-9,14H,10-13,15-18,27H2;1-4,9,11-12H,5-8,10,13-14,24H2
InChIKeyZVTNSPNQMORHSC-UHFFFAOYSA-N
MW1322.43 g/mol
LogP12.30
Rot. Bonds12

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone (PubChem CID 162233580) has the molecular formula C74H74Cl2N8O9S and a molecular weight of 1322.43 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone
PubChem CID162233580
Molecular FormulaC74H74Cl2N8O9S
Molecular Weight1322.43 g/mol
Exact Mass1320.47
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4Cl)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(CSCc4ccccc4)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cn4cc(Cl)cn4)o3)CC1)CO2
InChIInChI=1S/C26H23ClN2O3.C26H28N2O3S.C22H23ClN4O3/c27-22-4-2-1-3-19(22)6-7-20-8-10-24(32-20)25(30)29-13-11-26(12-14-29)17-31-23-9-5-18(16-28)15-21(23)26;27-15-20-6-8-23-22(14-20)26(18-30-23)10-12-28(13-11-26)25(29)24-9-7-21(31-24)17-32-16-19-4-2-1-3-5-19;23-16-11-25-27(12-16)13-17-2-4-20(30-17)21(28)26-7-5-22(6-8-26)14-29-19-3-1-15(10-24)9-18(19)22/h1-5,8-10,15H,11-14,16-17,28H2;1-9,14H,10-13,15-18,27H2;1-4,9,11-12H,5-8,10,13-14,24H2
InChIKeyZVTNSPNQMORHSC-UHFFFAOYSA-N
XLogP12.30
TPSA223.92 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.43
LogP ≤ 512.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone (CID 162233580) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone is NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4Cl)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(CSCc4ccccc4)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cn4cc(Cl)cn4)o3)CC1)CO2.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone?
The InChIKey is ZVTNSPNQMORHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3.C26H28N2O3S.C22H23ClN4O3/c27-22-4-2-1-3-19(22)6-7-20-8-10-24(32-20)25(30)29-13-11-26(12-14-29)17-31-23-9-5-18(16-28)15-21(23)26;27-15-20-6-8-23-22(14-20)26(18-30-23)10-12-28(13-11-26)25(29)24-9-7-21(31-24)17-32-16-19-4-2-1-3-5-19;23-16-11-25-27(12-16)13-17-2-4-20(30-17)21(28)26-7-5-22(6-8-26)14-29-19-3-1-15(10-24)9-18(19)22/h1-5,8-10,15H,11-14,16-17,28H2;1-9,14H,10-13,15-18,27H2;1-4,9,11-12H,5-8,10,13-14,24H2.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone has a molecular weight of 1322.43 g/mol, XLogP of 12.30, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 162233580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).