tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H22N4O3S — CID 59153409

IUPACtert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1CNC(=O)c1cn2ccsc2n1
InChIInChI=1S/C17H22N4O3S/c1-17(2,3)24-16(23)21-8-10-6-11(10)13(21)7-18-14(22)12-9-20-4-5-25-15(20)19-12/h4-5,9-11,13H,6-8H2,1-3H3,(H,18,22)/t10-,11-,13-/m1/s1
InChIKeyAYIFHUARRUXJDZ-NQBHXWOUSA-N
MW362.46 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 59153409) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID59153409
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Nametert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1CNC(=O)c1cn2ccsc2n1
InChIInChI=1S/C17H22N4O3S/c1-17(2,3)24-16(23)21-8-10-6-11(10)13(21)7-18-14(22)12-9-20-4-5-25-15(20)19-12/h4-5,9-11,13H,6-8H2,1-3H3,(H,18,22)/t10-,11-,13-/m1/s1
InChIKeyAYIFHUARRUXJDZ-NQBHXWOUSA-N
XLogP2.38
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 59153409) is tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1CNC(=O)c1cn2ccsc2n1.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is AYIFHUARRUXJDZ-NQBHXWOUSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-17(2,3)24-16(23)21-8-10-6-11(10)13(21)7-18-14(22)12-9-20-4-5-25-15(20)19-12/h4-5,9-11,13H,6-8H2,1-3H3,(H,18,22)/t10-,11-,13-/m1/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 362.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 59153409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).