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

C25H30N4O3S — CID 170744723

IUPAC2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-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)[nH]nc12
InChIInChI=1S/C25H30N4O3S/c1-14-16-10-15(11-18(32-5)20(16)28-27-14)22(31)29-8-6-25(7-9-29)12-17(30)21-19(13-25)33-23(26-21)24(2,3)4/h10-11H,6-9,12-13H2,1-5H3,(H,27,28)
InChIKeyYWMUTQXZPUQIPA-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.69
Rot. Bonds2

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

2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744723) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744723
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-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)[nH]nc12
InChIInChI=1S/C25H30N4O3S/c1-14-16-10-15(11-18(32-5)20(16)28-27-14)22(31)29-8-6-25(7-9-29)12-17(30)21-19(13-25)33-23(26-21)24(2,3)4/h10-11H,6-9,12-13H2,1-5H3,(H,27,28)
InChIKeyYWMUTQXZPUQIPA-UHFFFAOYSA-N
XLogP4.69
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744723) is 2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-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-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-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)[nH]nc12.
What is the InChIKey of 2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is YWMUTQXZPUQIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-14-16-10-15(11-18(32-5)20(16)28-27-14)22(31)29-8-6-25(7-9-29)12-17(30)21-19(13-25)33-23(26-21)24(2,3)4/h10-11H,6-9,12-13H2,1-5H3,(H,27,28).
What are the key properties of 2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 466.61 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).