tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

C14H21N3O2S — CID 171506199

IUPACtert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCc1ncsc1N1CCN(C(=O)OC(C)(C)C)C2CC21
InChIInChI=1S/C14H21N3O2S/c1-9-12(20-8-15-9)16-5-6-17(11-7-10(11)16)13(18)19-14(2,3)4/h8,10-11H,5-7H2,1-4H3
InChIKeyXAOHLAWOYJAPEB-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 171506199) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID171506199
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nametert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCc1ncsc1N1CCN(C(=O)OC(C)(C)C)C2CC21
InChIInChI=1S/C14H21N3O2S/c1-9-12(20-8-15-9)16-5-6-17(11-7-10(11)16)13(18)19-14(2,3)4/h8,10-11H,5-7H2,1-4H3
InChIKeyXAOHLAWOYJAPEB-UHFFFAOYSA-N
XLogP2.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (CID 171506199) is tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is Cc1ncsc1N1CCN(C(=O)OC(C)(C)C)C2CC21.
What is the InChIKey of tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is XAOHLAWOYJAPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9-12(20-8-15-9)16-5-6-17(11-7-10(11)16)13(18)19-14(2,3)4/h8,10-11H,5-7H2,1-4H3.
What are the key properties of tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 171506199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).