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

C27H31N3O3S — CID 170744611

IUPAC2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-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)cc2c(C)ccnc12
InChIInChI=1S/C27H31N3O3S/c1-16-6-9-28-22-18(16)12-17(13-20(22)33-5)24(32)30-10-7-27(8-11-30)14-19(31)23-21(15-27)34-25(29-23)26(2,3)4/h6,9,12-13H,7-8,10-11,14-15H2,1-5H3
InChIKeyJBJDIACEJNVSHO-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.36
Rot. Bonds2

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

2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744611) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744611
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-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)cc2c(C)ccnc12
InChIInChI=1S/C27H31N3O3S/c1-16-6-9-28-22-18(16)12-17(13-20(22)33-5)24(32)30-10-7-27(8-11-30)14-19(31)23-21(15-27)34-25(29-23)26(2,3)4/h6,9,12-13H,7-8,10-11,14-15H2,1-5H3
InChIKeyJBJDIACEJNVSHO-UHFFFAOYSA-N
XLogP5.36
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.36
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'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744611) is 2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-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)cc2c(C)ccnc12.
What is the InChIKey of 2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is JBJDIACEJNVSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-16-6-9-28-22-18(16)12-17(13-20(22)33-5)24(32)30-10-7-27(8-11-30)14-19(31)23-21(15-27)34-25(29-23)26(2,3)4/h6,9,12-13H,7-8,10-11,14-15H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 477.63 g/mol, XLogP of 5.36, 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'-(8-methoxy-4-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).