tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate

C21H27N3O2S — CID 142567124

IUPACtert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CC1(CNc1ncc(-c3ccccc3)s1)C2
InChIInChI=1S/C21H27N3O2S/c1-20(2,3)26-19(25)24-10-9-15-11-21(24,12-15)14-23-18-22-13-17(27-18)16-7-5-4-6-8-16/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,23)
InChIKeyVAXZEYAMXRYPLL-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate

tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate (PubChem CID 142567124) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate
PubChem CID142567124
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Nametert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CC1(CNc1ncc(-c3ccccc3)s1)C2
InChIInChI=1S/C21H27N3O2S/c1-20(2,3)26-19(25)24-10-9-15-11-21(24,12-15)14-23-18-22-13-17(27-18)16-7-5-4-6-8-16/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,23)
InChIKeyVAXZEYAMXRYPLL-UHFFFAOYSA-N
XLogP5.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate with MolForge

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Related Compounds

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CID 130377054
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2-(cyclopropylmethylamino)-N-(5-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 119720409
N-(5-phenyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 10125249
1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide;molecular hydrogen
CID 178083926
tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170987258
2-[(5-phenyl-1,3-thiazol-2-yl)amino]ethanol
CID 133381734
4-methyl-4-[(5-phenyl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 122059076
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[5-(3-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 138017082
N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 167560049
1-morpholin-4-yl-3-[(5-phenyl-1,3-thiazol-2-yl)amino]propan-1-one
CID 133370153
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 142567128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate (CID 142567124) is tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2CC1(CNc1ncc(-c3ccccc3)s1)C2.
What is the InChIKey of tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The InChIKey is VAXZEYAMXRYPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-20(2,3)26-19(25)24-10-9-15-11-21(24,12-15)14-23-18-22-13-17(27-18)16-7-5-4-6-8-16/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate?
tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate is sourced from PubChem (CID 142567124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).