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

C22H22N4O2S — CID 42623612

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3csc(-c4cccnc4)n3)CC1)CO2
InChIInChI=1S/C22H22N4O2S/c23-11-15-3-4-19-17(10-15)22(14-28-19)5-8-26(9-6-22)21(27)18-13-29-20(25-18)16-2-1-7-24-12-16/h1-4,7,10,12-13H,5-6,8-9,11,14,23H2
InChIKeyGJZCIYALNIUNTF-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.23
Rot. Bonds3

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

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone (PubChem CID 42623612) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
PubChem CID42623612
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3csc(-c4cccnc4)n3)CC1)CO2
InChIInChI=1S/C22H22N4O2S/c23-11-15-3-4-19-17(10-15)22(14-28-19)5-8-26(9-6-22)21(27)18-13-29-20(25-18)16-2-1-7-24-12-16/h1-4,7,10,12-13H,5-6,8-9,11,14,23H2
InChIKeyGJZCIYALNIUNTF-UHFFFAOYSA-N
XLogP3.23
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone (CID 42623612) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone is NCc1ccc2c(c1)C1(CCN(C(=O)c3csc(-c4cccnc4)n3)CC1)CO2.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is GJZCIYALNIUNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c23-11-15-3-4-19-17(10-15)22(14-28-19)5-8-26(9-6-22)21(27)18-13-29-20(25-18)16-2-1-7-24-12-16/h1-4,7,10,12-13H,5-6,8-9,11,14,23H2.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 406.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 42623612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).