tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate

C16H21N3O2S — CID 123572955

IUPACtert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
SMILESCc1ccc2sc(NC3CN(C(=O)OC(C)(C)C)C3)nc2c1
InChIInChI=1S/C16H21N3O2S/c1-10-5-6-13-12(7-10)18-14(22-13)17-11-8-19(9-11)15(20)21-16(2,3)4/h5-7,11H,8-9H2,1-4H3,(H,17,18)
InChIKeyDVWGZSFUVYUYKJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate (PubChem CID 123572955) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
PubChem CID123572955
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
SMILESCc1ccc2sc(NC3CN(C(=O)OC(C)(C)C)C3)nc2c1
InChIInChI=1S/C16H21N3O2S/c1-10-5-6-13-12(7-10)18-14(22-13)17-11-8-19(9-11)15(20)21-16(2,3)4/h5-7,11H,8-9H2,1-4H3,(H,17,18)
InChIKeyDVWGZSFUVYUYKJ-UHFFFAOYSA-N
XLogP3.64
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate (CID 123572955) is tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate is Cc1ccc2sc(NC3CN(C(=O)OC(C)(C)C)C3)nc2c1.
What is the InChIKey of tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate?
The InChIKey is DVWGZSFUVYUYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-5-6-13-12(7-10)18-14(22-13)17-11-8-19(9-11)15(20)21-16(2,3)4/h5-7,11H,8-9H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 123572955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).