1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C22H22N2OS — CID 44561302

IUPAC1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc(-c2csc(CN3CCC4(CC3)OCc3ccccc34)n2)cc1
InChIInChI=1S/C22H22N2OS/c1-2-6-17(7-3-1)20-16-26-21(23-20)14-24-12-10-22(11-13-24)19-9-5-4-8-18(19)15-25-22/h1-9,16H,10-15H2
InChIKeyKDIPUWOXNBHSGH-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.83
Rot. Bonds3

About 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561302) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561302
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc(-c2csc(CN3CCC4(CC3)OCc3ccccc34)n2)cc1
InChIInChI=1S/C22H22N2OS/c1-2-6-17(7-3-1)20-16-26-21(23-20)14-24-12-10-22(11-13-24)19-9-5-4-8-18(19)15-25-22/h1-9,16H,10-15H2
InChIKeyKDIPUWOXNBHSGH-UHFFFAOYSA-N
XLogP4.83
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561302) is 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc(-c2csc(CN3CCC4(CC3)OCc3ccccc34)n2)cc1.
What is the InChIKey of 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is KDIPUWOXNBHSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-2-6-17(7-3-1)20-16-26-21(23-20)14-24-12-10-22(11-13-24)19-9-5-4-8-18(19)15-25-22/h1-9,16H,10-15H2.
What are the key properties of 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 362.50 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).