tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate

C14H19N3O2S — CID 59588275

IUPACtert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
SMILESCNCc1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)19-13(18)17-12-16-10-6-5-9(8-15-4)7-11(10)20-12/h5-7,15H,8H2,1-4H3,(H,16,17,18)
InChIKeyALYUOYJMAJNQAX-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate (PubChem CID 59588275) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
PubChem CID59588275
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Nametert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
SMILESCNCc1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)19-13(18)17-12-16-10-6-5-9(8-15-4)7-11(10)20-12/h5-7,15H,8H2,1-4H3,(H,16,17,18)
InChIKeyALYUOYJMAJNQAX-UHFFFAOYSA-N
XLogP3.36
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930529
tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate
CID 137332820
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973661
3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 108767769
ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate
CID 157252224
tert-butyl N-[6-[(2-methoxy-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973718
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
CID 170948135
tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57412036
tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
CID 86667225
tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate
CID 159825054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate (CID 59588275) is tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate is CNCc1ccc2nc(NC(=O)OC(C)(C)C)sc2c1.
What is the InChIKey of tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is ALYUOYJMAJNQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-14(2,3)19-13(18)17-12-16-10-6-5-9(8-15-4)7-11(10)20-12/h5-7,15H,8H2,1-4H3,(H,16,17,18).
What are the key properties of tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 293.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 59588275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).