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

C28H33N3O3S — CID 170744546

IUPAC2-tert-butyl-1'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCCc1nccc2c(OC)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12
InChIInChI=1S/C28H33N3O3S/c1-6-20-19-13-17(14-22(34-5)18(19)7-10-29-20)25(33)31-11-8-28(9-12-31)15-21(32)24-23(16-28)35-26(30-24)27(2,3)4/h7,10,13-14H,6,8-9,11-12,15-16H2,1-5H3
InChIKeyGNWQVHJLQQBJQZ-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.61
Rot. Bonds3

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

2-tert-butyl-1'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744546) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-tert-butyl-1'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744546
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name2-tert-butyl-1'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCCc1nccc2c(OC)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12
InChIInChI=1S/C28H33N3O3S/c1-6-20-19-13-17(14-22(34-5)18(19)7-10-29-20)25(33)31-11-8-28(9-12-31)15-21(32)24-23(16-28)35-26(30-24)27(2,3)4/h7,10,13-14H,6,8-9,11-12,15-16H2,1-5H3
InChIKeyGNWQVHJLQQBJQZ-UHFFFAOYSA-N
XLogP5.61
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.61
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-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744546) is 2-tert-butyl-1'-(1-ethyl-5-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-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is CCc1nccc2c(OC)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12.
What is the InChIKey of 2-tert-butyl-1'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is GNWQVHJLQQBJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-6-20-19-13-17(14-22(34-5)18(19)7-10-29-20)25(33)31-11-8-28(9-12-31)15-21(32)24-23(16-28)35-26(30-24)27(2,3)4/h7,10,13-14H,6,8-9,11-12,15-16H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 491.66 g/mol, XLogP of 5.61, 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'-(1-ethyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).