2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile

C13H14N4OS — CID 1474844

IUPAC2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile
SMILESC[C@@H]1CN(c2ncc(C=C(C#N)C#N)s2)C[C@H](C)O1
InChIInChI=1S/C13H14N4OS/c1-9-7-17(8-10(2)18-9)13-16-6-12(19-13)3-11(4-14)5-15/h3,6,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeyABQQEGYUXQPGPF-AOOOYVTPSA-N
MW274.35 g/mol
LogP2.19
Rot. Bonds2

About 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile

2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile (PubChem CID 1474844) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile
PubChem CID1474844
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile
SMILESC[C@@H]1CN(c2ncc(C=C(C#N)C#N)s2)C[C@H](C)O1
InChIInChI=1S/C13H14N4OS/c1-9-7-17(8-10(2)18-9)13-16-6-12(19-13)3-11(4-14)5-15/h3,6,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeyABQQEGYUXQPGPF-AOOOYVTPSA-N
XLogP2.19
TPSA72.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile (CID 1474844) is 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile is C[C@@H]1CN(c2ncc(C=C(C#N)C#N)s2)C[C@H](C)O1.
What is the InChIKey of 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile?
The InChIKey is ABQQEGYUXQPGPF-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9-7-17(8-10(2)18-9)13-16-6-12(19-13)3-11(4-14)5-15/h3,6,9-10H,7-8H2,1-2H3/t9-,10+.
What are the key properties of 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile?
2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile has a molecular weight of 274.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-5-yl]methylidene]propanedinitrile is sourced from PubChem (CID 1474844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).