2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

C28H31N3O3S — CID 170744558

IUPAC2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc(-c2ccccc2)n1
InChIInChI=1S/C28H31N3O3S/c1-27(2,3)26-30-24-21(32)16-28(17-22(24)35-26)10-12-31(13-11-28)25(33)19-14-20(29-23(15-19)34-4)18-8-6-5-7-9-18/h5-9,14-15H,10-13,16-17H2,1-4H3
InChIKeyTWGXZZXMHFWYQZ-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.56
Rot. Bonds3

About 2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744558) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744558
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc(-c2ccccc2)n1
InChIInChI=1S/C28H31N3O3S/c1-27(2,3)26-30-24-21(32)16-28(17-22(24)35-26)10-12-31(13-11-28)25(33)19-14-20(29-23(15-19)34-4)18-8-6-5-7-9-18/h5-9,14-15H,10-13,16-17H2,1-4H3
InChIKeyTWGXZZXMHFWYQZ-UHFFFAOYSA-N
XLogP5.56
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744558) is 2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc(-c2ccccc2)n1.
What is the InChIKey of 2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is TWGXZZXMHFWYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-27(2,3)26-30-24-21(32)16-28(17-22(24)35-26)10-12-31(13-11-28)25(33)19-14-20(29-23(15-19)34-4)18-8-6-5-7-9-18/h5-9,14-15H,10-13,16-17H2,1-4H3.
What are the key properties of 2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 489.64 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(2-methoxy-6-phenylpyridine-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).