2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole

C22H22N2O2S — CID 142801474

IUPAC2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3cccnc3)cs2)c2c1OC1(CCCCC1)C2
InChIInChI=1S/C22H22N2O2S/c1-25-19-8-7-16(17-12-22(26-20(17)19)9-3-2-4-10-22)21-24-18(14-27-21)15-6-5-11-23-13-15/h5-8,11,13-14H,2-4,9-10,12H2,1H3
InChIKeyKUYPTLQPALMBQE-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.52
Rot. Bonds3

About 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole

2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole (PubChem CID 142801474) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole
PubChem CID142801474
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3cccnc3)cs2)c2c1OC1(CCCCC1)C2
InChIInChI=1S/C22H22N2O2S/c1-25-19-8-7-16(17-12-22(26-20(17)19)9-3-2-4-10-22)21-24-18(14-27-21)15-6-5-11-23-13-15/h5-8,11,13-14H,2-4,9-10,12H2,1H3
InChIKeyKUYPTLQPALMBQE-UHFFFAOYSA-N
XLogP5.52
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

4-(4-methoxy-3-methylphenyl)-2-pyridin-3-yl-1,3-thiazole
CID 885223
2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine
CID 174152744
methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide
CID 18613847
3,4-dimethoxy-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 108784254
4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 11110952
methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate
CID 80555016
N-(2-methoxy-5-phenoxyphenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791567
4-methoxy-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]benzamide
CID 160695214
N-methyl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)aniline
CID 116965446
2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-1-pyridin-4-ylpropan-2-ol
CID 22734335
2-methyl-5-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 63020540
2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-4-pyridin-3-yl-1,3-thiazole
CID 84715890

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole (CID 142801474) is 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole is COc1ccc(-c2nc(-c3cccnc3)cs2)c2c1OC1(CCCCC1)C2.
What is the InChIKey of 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole?
The InChIKey is KUYPTLQPALMBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-25-19-8-7-16(17-12-22(26-20(17)19)9-3-2-4-10-22)21-24-18(14-27-21)15-6-5-11-23-13-15/h5-8,11,13-14H,2-4,9-10,12H2,1H3.
What are the key properties of 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole?
2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole has a molecular weight of 378.50 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 142801474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).