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

C26H29N3O3S — CID 170744633

IUPAC2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1nccc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12
InChIInChI=1S/C26H29N3O3S/c1-25(2,3)24-28-21-19(30)14-26(15-20(21)33-24)8-11-29(12-9-26)23(31)17-6-5-16-7-10-27-22(32-4)18(16)13-17/h5-7,10,13H,8-9,11-12,14-15H2,1-4H3
InChIKeyFUEFREAOTRZKCN-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.05
Rot. Bonds2

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

2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744633) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744633
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1nccc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12
InChIInChI=1S/C26H29N3O3S/c1-25(2,3)24-28-21-19(30)14-26(15-20(21)33-24)8-11-29(12-9-26)23(31)17-6-5-16-7-10-27-22(32-4)18(16)13-17/h5-7,10,13H,8-9,11-12,14-15H2,1-4H3
InChIKeyFUEFREAOTRZKCN-UHFFFAOYSA-N
XLogP5.05
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.05
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'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744633) is 2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is COc1nccc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12.
What is the InChIKey of 2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is FUEFREAOTRZKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-25(2,3)24-28-21-19(30)14-26(15-20(21)33-24)8-11-29(12-9-26)23(31)17-6-5-16-7-10-27-22(32-4)18(16)13-17/h5-7,10,13H,8-9,11-12,14-15H2,1-4H3.
What are the key properties of 2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 463.60 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).