tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate

C22H33N3O2S — CID 68574795

IUPACtert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCC(C)CN(Cc1nc2ccccc2s1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33N3O2S/c1-16(2)14-25(15-20-23-18-8-6-7-9-19(18)28-20)17-10-12-24(13-11-17)21(26)27-22(3,4)5/h6-9,16-17H,10-15H2,1-5H3
InChIKeySJOYBNHSURSWRE-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate

tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 68574795) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
PubChem CID68574795
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Nametert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCC(C)CN(Cc1nc2ccccc2s1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33N3O2S/c1-16(2)14-25(15-20-23-18-8-6-7-9-19(18)28-20)17-10-12-24(13-11-17)21(26)27-22(3,4)5/h6-9,16-17H,10-15H2,1-5H3
InChIKeySJOYBNHSURSWRE-UHFFFAOYSA-N
XLogP5.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389
tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
CID 68575022
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571
tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
CID 60560756
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 91298463
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-4-carboxamide
CID 18117670
tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 55942529
tert-butyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 52545787
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 164599615
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl 4-[methyl-[3-(methylamino)quinoxalin-2-yl]amino]piperidine-1-carboxylate
CID 71648017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate (CID 68574795) is tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate is CC(C)CN(Cc1nc2ccccc2s1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate?
The InChIKey is SJOYBNHSURSWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-16(2)14-25(15-20-23-18-8-6-7-9-19(18)28-20)17-10-12-24(13-11-17)21(26)27-22(3,4)5/h6-9,16-17H,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 403.59 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 68574795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).