[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone

C24H24N2O3S — CID 42623926

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Sc4ccccc4)o3)CC1)CO2
InChIInChI=1S/C24H24N2O3S/c25-15-17-6-7-20-19(14-17)24(16-28-20)10-12-26(13-11-24)23(27)21-8-9-22(29-21)30-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16,25H2
InChIKeyKDZZJGDWTMBCKL-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.46
Rot. Bonds4

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone (PubChem CID 42623926) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone
PubChem CID42623926
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Sc4ccccc4)o3)CC1)CO2
InChIInChI=1S/C24H24N2O3S/c25-15-17-6-7-20-19(14-17)24(16-28-20)10-12-26(13-11-24)23(27)21-8-9-22(29-21)30-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16,25H2
InChIKeyKDZZJGDWTMBCKL-UHFFFAOYSA-N
XLogP4.46
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone (CID 42623926) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone is NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Sc4ccccc4)o3)CC1)CO2.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone?
The InChIKey is KDZZJGDWTMBCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c25-15-17-6-7-20-19(14-17)24(16-28-20)10-12-26(13-11-24)23(27)21-8-9-22(29-21)30-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16,25H2.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone has a molecular weight of 420.53 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylsulfanylfuran-2-yl)methanone is sourced from PubChem (CID 42623926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).