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

C27H31N3O4S — CID 170744525

IUPAC2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-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(OC)cncc12
InChIInChI=1S/C27H31N3O4S/c1-26(2,3)25-29-23-19(31)12-27(13-22(23)35-25)6-8-30(9-7-27)24(32)16-10-17-18(20(11-16)33-4)14-28-15-21(17)34-5/h10-11,14-15H,6-9,12-13H2,1-5H3
InChIKeyMLSLTAONFMVFIS-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.06
Rot. Bonds3

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

2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744525) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744525
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-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(OC)cncc12
InChIInChI=1S/C27H31N3O4S/c1-26(2,3)25-29-23-19(31)12-27(13-22(23)35-25)6-8-30(9-7-27)24(32)16-10-17-18(20(11-16)33-4)14-28-15-21(17)34-5/h10-11,14-15H,6-9,12-13H2,1-5H3
InChIKeyMLSLTAONFMVFIS-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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Related Compounds

2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744646
2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744723
2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 171416862
2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744528
2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744639
2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744582
2-tert-butyl-1'-methylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744564
tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
CID 170744613
2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744559
2-tert-butyl-1'-(7-chloro-1H-indole-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744590
2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride
CID 170744678
4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid
CID 56947873

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744525) is 2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-6-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-dimethoxyisoquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-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(OC)cncc12.
What is the InChIKey of 2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is MLSLTAONFMVFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-26(2,3)25-29-23-19(31)12-27(13-22(23)35-25)6-8-30(9-7-27)24(32)16-10-17-18(20(11-16)33-4)14-28-15-21(17)34-5/h10-11,14-15H,6-9,12-13H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(4,8-dimethoxyisoquinoline-6-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-dimethoxyisoquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).