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

C26H29N3O3S — CID 170744560

IUPAC2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cccc2ncc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12
InChIInChI=1S/C26H29N3O3S/c1-25(2,3)24-28-22-19(30)13-26(14-21(22)33-24)8-10-29(11-9-26)23(31)16-12-17-18(27-15-16)6-5-7-20(17)32-4/h5-7,12,15H,8-11,13-14H2,1-4H3
InChIKeyBNRGYMVQRRACOK-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.05
Rot. Bonds2

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

2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744560) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744560
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cccc2ncc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12
InChIInChI=1S/C26H29N3O3S/c1-25(2,3)24-28-22-19(30)13-26(14-21(22)33-24)8-10-29(11-9-26)23(31)16-12-17-18(27-15-16)6-5-7-20(17)32-4/h5-7,12,15H,8-11,13-14H2,1-4H3
InChIKeyBNRGYMVQRRACOK-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'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744560) is 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is COc1cccc2ncc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12.
What is the InChIKey of 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is BNRGYMVQRRACOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-25(2,3)24-28-22-19(30)13-26(14-21(22)33-24)8-10-29(11-9-26)23(31)16-12-17-18(27-15-16)6-5-7-20(17)32-4/h5-7,12,15H,8-11,13-14H2,1-4H3.
What are the key properties of 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(5-methoxyquinoline-3-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'-(5-methoxyquinoline-3-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).