2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

C27H31N3O4S — CID 170744623

IUPAC2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-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)nc2c(OC)cccc12
InChIInChI=1S/C27H31N3O4S/c1-26(2,3)25-29-23-18(31)14-27(15-21(23)35-25)9-11-30(12-10-27)24(32)17-13-20(34-5)16-7-6-8-19(33-4)22(16)28-17/h6-8,13H,9-12,14-15H2,1-5H3
InChIKeyRQUYIVJJKNYYQE-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.06
Rot. Bonds3

About 2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744623) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744623
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-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)nc2c(OC)cccc12
InChIInChI=1S/C27H31N3O4S/c1-26(2,3)25-29-23-18(31)14-27(15-21(23)35-25)9-11-30(12-10-27)24(32)17-13-20(34-5)16-7-6-8-19(33-4)22(16)28-17/h6-8,13H,9-12,14-15H2,1-5H3
InChIKeyRQUYIVJJKNYYQE-UHFFFAOYSA-N
XLogP5.06
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.06
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'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744623) is 2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-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)nc2c(OC)cccc12.
What is the InChIKey of 2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is RQUYIVJJKNYYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-26(2,3)25-29-23-18(31)14-27(15-21(23)35-25)9-11-30(12-10-27)24(32)17-13-20(34-5)16-7-6-8-19(33-4)22(16)28-17/h6-8,13H,9-12,14-15H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 493.63 g/mol, XLogP of 5.06, 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'-(4,8-dimethoxyquinoline-2-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).