tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate

C19H27N3O2S — CID 97167203

IUPACtert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)c1nsc2ccccc12
InChIInChI=1S/C19H27N3O2S/c1-19(2,3)24-18(23)22-12-8-7-9-14(22)13-21(4)17-15-10-5-6-11-16(15)25-20-17/h5-6,10-11,14H,7-9,12-13H2,1-4H3/t14-/m0/s1
InChIKeyOFSWQKXOKZQSKK-AWEZNQCLSA-N
MW361.51 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 97167203) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate
PubChem CID97167203
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Nametert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)c1nsc2ccccc12
InChIInChI=1S/C19H27N3O2S/c1-19(2,3)24-18(23)22-12-8-7-9-14(22)13-21(4)17-15-10-5-6-11-16(15)25-20-17/h5-6,10-11,14H,7-9,12-13H2,1-4H3/t14-/m0/s1
InChIKeyOFSWQKXOKZQSKK-AWEZNQCLSA-N
XLogP4.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[2-(1,2-benzothiazol-3-yloxy)ethyl]piperidine-1-carboxylate
CID 71631638
tert-butyl 2-(1,2-benzothiazol-3-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631435
tert-butyl 2-[[(3-aminoquinoxalin-2-yl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647704
tert-butyl 2-[[methyl(pyridin-2-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 71647564
tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 97167122
tert-butyl (2R)-2-[[(6-chloropyridazin-3-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167124
tert-butyl (2R)-2-[[(5-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167136
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167453
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167145
tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167227
tert-butyl 2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647567

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate (CID 97167203) is tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate is CN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)c1nsc2ccccc12.
What is the InChIKey of tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is OFSWQKXOKZQSKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-19(2,3)24-18(23)22-12-8-7-9-14(22)13-21(4)17-15-10-5-6-11-16(15)25-20-17/h5-6,10-11,14H,7-9,12-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).