tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate

C22H34N2O3S — CID 170744613

IUPACtert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
SMILESCC(C)C(C)(C)c1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O
InChIInChI=1S/C22H34N2O3S/c1-14(2)21(6,7)18-23-17-15(25)12-22(13-16(17)28-18)8-10-24(11-9-22)19(26)27-20(3,4)5/h14H,8-13H2,1-7H3
InChIKeyQYLOTLHYNAKPSW-UHFFFAOYSA-N
MW406.59 g/mol
LogP5.22
Rot. Bonds2

About tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate

tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate (PubChem CID 170744613) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
PubChem CID170744613
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Nametert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
SMILESCC(C)C(C)(C)c1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O
InChIInChI=1S/C22H34N2O3S/c1-14(2)21(6,7)18-23-17-15(25)12-22(13-16(17)28-18)8-10-24(11-9-22)19(26)27-20(3,4)5/h14H,8-13H2,1-7H3
InChIKeyQYLOTLHYNAKPSW-UHFFFAOYSA-N
XLogP5.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-1'-methylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744564
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-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride
CID 170744678
2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744528
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
2-tert-butyl-1'-(4-chloro-5-methyl-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744541
2-tert-butyl-1'-(7-chloro-1H-indole-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744590
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
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
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
CID 148530856
tert-butyl 2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonane-7-carboxylate
CID 146310147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate (CID 170744613) is tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate is CC(C)C(C)(C)c1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O.
What is the InChIKey of tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate?
The InChIKey is QYLOTLHYNAKPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-14(2)21(6,7)18-23-17-15(25)12-22(13-16(17)28-18)8-10-24(11-9-22)19(26)27-20(3,4)5/h14H,8-13H2,1-7H3.
What are the key properties of tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate?
tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate has a molecular weight of 406.59 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 170744613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).