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

C22H22N2OS — CID 44561303

IUPAC1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc(-c2nc(CN3CCC4(CC3)OCc3ccccc34)cs2)cc1
InChIInChI=1S/C22H22N2OS/c1-2-6-17(7-3-1)21-23-19(16-26-21)14-24-12-10-22(11-13-24)20-9-5-4-8-18(20)15-25-22/h1-9,16H,10-15H2
InChIKeyZMOCGHDTKYJBPC-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.83
Rot. Bonds3

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

1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561303) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561303
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc(-c2nc(CN3CCC4(CC3)OCc3ccccc34)cs2)cc1
InChIInChI=1S/C22H22N2OS/c1-2-6-17(7-3-1)21-23-19(16-26-21)14-24-12-10-22(11-13-24)20-9-5-4-8-18(20)15-25-22/h1-9,16H,10-15H2
InChIKeyZMOCGHDTKYJBPC-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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Related Compounds

1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561302
2-[[(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 54525998
4-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 150837574
5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 150951262
6-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 152251772
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
CID 32606011
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
CID 32606016
(2R)-2-(4-fluorophenyl)-4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 36873445
(2S)-2-(4-fluorophenyl)-4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 36873446
1-[(2-Fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
CID 42895134
2-(4-Fluorophenyl)-4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 46571228
4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-2-(4-fluorophenyl)morpholine
CID 47023098

Frequently Asked Questions

What is the IUPAC name of 1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561303) is 1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc(-c2nc(CN3CCC4(CC3)OCc3ccccc34)cs2)cc1.
What is the InChIKey of 1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is ZMOCGHDTKYJBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-2-6-17(7-3-1)21-23-19(16-26-21)14-24-12-10-22(11-13-24)20-9-5-4-8-18(20)15-25-22/h1-9,16H,10-15H2.
What are the key properties of 1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(2-phenyl-1,3-thiazol-4-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'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).