tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate

C16H24N4O4S — CID 142115156

IUPACtert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
SMILESCC(C)(C)OC(N)=O.COC(=O)CCc1cn(Cc2cncs2)cn1
InChIInChI=1S/C11H13N3O2S.C5H11NO2/c1-16-11(15)3-2-9-5-14(7-13-9)6-10-4-12-8-17-10;1-5(2,3)8-4(6)7/h4-5,7-8H,2-3,6H2,1H3;1-3H3,(H2,6,7)
InChIKeyLVVNQNOFXQLKKD-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate

tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate (PubChem CID 142115156) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
PubChem CID142115156
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Nametert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
SMILESCC(C)(C)OC(N)=O.COC(=O)CCc1cn(Cc2cncs2)cn1
InChIInChI=1S/C11H13N3O2S.C5H11NO2/c1-16-11(15)3-2-9-5-14(7-13-9)6-10-4-12-8-17-10;1-5(2,3)8-4(6)7/h4-5,7-8H,2-3,6H2,1H3;1-3H3,(H2,6,7)
InChIKeyLVVNQNOFXQLKKD-UHFFFAOYSA-N
XLogP2.37
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
The IUPAC name of tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate (CID 142115156) is tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate.
What is the SMILES notation for tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
The canonical SMILES for tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate is CC(C)(C)OC(N)=O.COC(=O)CCc1cn(Cc2cncs2)cn1.
What is the InChIKey of tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
The InChIKey is LVVNQNOFXQLKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S.C5H11NO2/c1-16-11(15)3-2-9-5-14(7-13-9)6-10-4-12-8-17-10;1-5(2,3)8-4(6)7/h4-5,7-8H,2-3,6H2,1H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate has a molecular weight of 368.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate is sourced from PubChem (CID 142115156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).