tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate

C10H13N3O2S — CID 22560011

IUPACtert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(C#N)cs1
InChIInChI=1S/C10H13N3O2S/c1-10(2,3)15-9(14)12-5-8-13-7(4-11)6-16-8/h6H,5H2,1-3H3,(H,12,14)
InChIKeyUEKQQXCNRVBVDG-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate

tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate (PubChem CID 22560011) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate
PubChem CID22560011
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Nametert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(C#N)cs1
InChIInChI=1S/C10H13N3O2S/c1-10(2,3)15-9(14)12-5-8-13-7(4-11)6-16-8/h6H,5H2,1-3H3,(H,12,14)
InChIKeyUEKQQXCNRVBVDG-UHFFFAOYSA-N
XLogP2.04
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate (CID 22560011) is tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(C#N)cs1.
What is the InChIKey of tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate?
The InChIKey is UEKQQXCNRVBVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-10(2,3)15-9(14)12-5-8-13-7(4-11)6-16-8/h6H,5H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate?
tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate has a molecular weight of 239.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-cyano-1,3-thiazol-2-yl)methyl]carbamate is sourced from PubChem (CID 22560011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).