1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one

C23H24ClN3O2S — CID 157220839

IUPAC1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC2(C1)OCc1cc(C3=NSC(C)(c4cccc(Cl)n4)C3)ccc12
InChIInChI=1S/C23H24ClN3O2S/c1-14(2)21(28)27-12-23(13-27)17-8-7-15(9-16(17)11-29-23)18-10-22(3,30-26-18)19-5-4-6-20(24)25-19/h4-9,14H,10-13H2,1-3H3
InChIKeyASYXVVVAKAAVOF-UHFFFAOYSA-N
MW441.98 g/mol
LogP4.72
Rot. Bonds3

About 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one

1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one (PubChem CID 157220839) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one
PubChem CID157220839
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC2(C1)OCc1cc(C3=NSC(C)(c4cccc(Cl)n4)C3)ccc12
InChIInChI=1S/C23H24ClN3O2S/c1-14(2)21(28)27-12-23(13-27)17-8-7-15(9-16(17)11-29-23)18-10-22(3,30-26-18)19-5-4-6-20(24)25-19/h4-9,14H,10-13H2,1-3H3
InChIKeyASYXVVVAKAAVOF-UHFFFAOYSA-N
XLogP4.72
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one (CID 157220839) is 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC2(C1)OCc1cc(C3=NSC(C)(c4cccc(Cl)n4)C3)ccc12.
What is the InChIKey of 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?
The InChIKey is ASYXVVVAKAAVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-14(2)21(28)27-12-23(13-27)17-8-7-15(9-16(17)11-29-23)18-10-22(3,30-26-18)19-5-4-6-20(24)25-19/h4-9,14H,10-13H2,1-3H3.
What are the key properties of 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?
1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one has a molecular weight of 441.98 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(6-chloro-2-pyridinyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one is sourced from PubChem (CID 157220839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).