2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile

C17H12N4O2S — CID 75441901

IUPAC2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cnc(Oc3ccccc3)cn2)n1
InChIInChI=1S/C17H12N4O2S/c1-11-10-24-17(21-11)13(7-18)16(22)14-8-20-15(9-19-14)23-12-5-3-2-4-6-12/h2-6,8-10,13H,1H3
InChIKeyDNADZNNOQPWHTP-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.52
Rot. Bonds5

About 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile (PubChem CID 75441901) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile
PubChem CID75441901
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cnc(Oc3ccccc3)cn2)n1
InChIInChI=1S/C17H12N4O2S/c1-11-10-24-17(21-11)13(7-18)16(22)14-8-20-15(9-19-14)23-12-5-3-2-4-6-12/h2-6,8-10,13H,1H3
InChIKeyDNADZNNOQPWHTP-UHFFFAOYSA-N
XLogP3.52
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile
CID 86981824
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877
(2R)-3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95173217
3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47569787
N-benzyl-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71911030
(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-benzylphenoxy)acetate
CID 40984805
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
(2S)-3-(6-ethylsulfanyl-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95352714
(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97252320
3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 56687388

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile?
The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile (CID 75441901) is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile is Cc1csc(C(C#N)C(=O)c2cnc(Oc3ccccc3)cn2)n1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile?
The InChIKey is DNADZNNOQPWHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-11-10-24-17(21-11)13(7-18)16(22)14-8-20-15(9-19-14)23-12-5-3-2-4-6-12/h2-6,8-10,13H,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile?
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile has a molecular weight of 336.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile is sourced from PubChem (CID 75441901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).