3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile

C14H20N4S — CID 2851253

IUPAC3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
SMILESCc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C
InChIInChI=1S/C14H20N4S/c1-11-12(14(2,3)4)19-13(17-11)18(9-5-7-15)10-6-8-16/h5-6,9-10H2,1-4H3
InChIKeyNHOBTSUJIFITRU-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.38
Rot. Bonds5

About 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile

3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile (PubChem CID 2851253) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
PubChem CID2851253
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
SMILESCc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C
InChIInChI=1S/C14H20N4S/c1-11-12(14(2,3)4)19-13(17-11)18(9-5-7-15)10-6-8-16/h5-6,9-10H2,1-4H3
InChIKeyNHOBTSUJIFITRU-UHFFFAOYSA-N
XLogP3.38
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile (CID 2851253) is 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile is Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C.
What is the InChIKey of 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is NHOBTSUJIFITRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-11-12(14(2,3)4)19-13(17-11)18(9-5-7-15)10-6-8-16/h5-6,9-10H2,1-4H3.
What are the key properties of 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 276.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 2851253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).