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

C26H32N4O3S — CID 170744622

IUPAC2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-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)cc2c(C)nn(C)c12
InChIInChI=1S/C26H32N4O3S/c1-15-17-11-16(12-19(33-6)22(17)29(5)28-15)23(32)30-9-7-26(8-10-30)13-18(31)21-20(14-26)34-24(27-21)25(2,3)4/h11-12H,7-10,13-14H2,1-6H3
InChIKeyXQUUSEXIHHMTIL-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.70
Rot. Bonds2

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

2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744622) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744622
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-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)cc2c(C)nn(C)c12
InChIInChI=1S/C26H32N4O3S/c1-15-17-11-16(12-19(33-6)22(17)29(5)28-15)23(32)30-9-7-26(8-10-30)13-18(31)21-20(14-26)34-24(27-21)25(2,3)4/h11-12H,7-10,13-14H2,1-6H3
InChIKeyXQUUSEXIHHMTIL-UHFFFAOYSA-N
XLogP4.70
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744622) is 2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-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)cc2c(C)nn(C)c12.
What is the InChIKey of 2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is XQUUSEXIHHMTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-15-17-11-16(12-19(33-6)22(17)29(5)28-15)23(32)30-9-7-26(8-10-30)13-18(31)21-20(14-26)34-24(27-21)25(2,3)4/h11-12H,7-10,13-14H2,1-6H3.
What are the key properties of 2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 480.63 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).