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

C27H34N4O3S — CID 170744703

IUPAC2-tert-butyl-1'-(7-ethoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc2c(C)nn(C)c12
InChIInChI=1S/C27H34N4O3S/c1-7-34-20-13-17(12-18-16(2)29-30(6)23(18)20)24(33)31-10-8-27(9-11-31)14-19(32)22-21(15-27)35-25(28-22)26(3,4)5/h12-13H,7-11,14-15H2,1-6H3
InChIKeyYDEJDFWIPXRWCS-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.09
Rot. Bonds3

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

2-tert-butyl-1'-(7-ethoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744703) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-tert-butyl-1'-(7-ethoxy-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-ethoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744703
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name2-tert-butyl-1'-(7-ethoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc2c(C)nn(C)c12
InChIInChI=1S/C27H34N4O3S/c1-7-34-20-13-17(12-18-16(2)29-30(6)23(18)20)24(33)31-10-8-27(9-11-31)14-19(32)22-21(15-27)35-25(28-22)26(3,4)5/h12-13H,7-11,14-15H2,1-6H3
InChIKeyYDEJDFWIPXRWCS-UHFFFAOYSA-N
XLogP5.09
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.09
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-ethoxy-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-ethoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744703) is 2-tert-butyl-1'-(7-ethoxy-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-ethoxy-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-ethoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is CCOc1cc(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-ethoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is YDEJDFWIPXRWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-7-34-20-13-17(12-18-16(2)29-30(6)23(18)20)24(33)31-10-8-27(9-11-31)14-19(32)22-21(15-27)35-25(28-22)26(3,4)5/h12-13H,7-11,14-15H2,1-6H3.
What are the key properties of 2-tert-butyl-1'-(7-ethoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(7-ethoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 494.66 g/mol, XLogP of 5.09, 3 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-ethoxy-1,3-dimethylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).