2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone

C23H20N4OS — CID 152785152

IUPAC2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone
SMILESCc1nc(-c2ccc(C)c(-c3cnc(CC(=O)c4cnccc4C)cn3)c2)cs1
InChIInChI=1S/C23H20N4OS/c1-14-4-5-17(22-13-29-16(3)27-22)8-19(14)21-12-25-18(10-26-21)9-23(28)20-11-24-7-6-15(20)2/h4-8,10-13H,9H2,1-3H3
InChIKeyRURIWPIEDZVGAQ-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.01
Rot. Bonds5

About 2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone

2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone (PubChem CID 152785152) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone
PubChem CID152785152
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone
SMILESCc1nc(-c2ccc(C)c(-c3cnc(CC(=O)c4cnccc4C)cn3)c2)cs1
InChIInChI=1S/C23H20N4OS/c1-14-4-5-17(22-13-29-16(3)27-22)8-19(14)21-12-25-18(10-26-21)9-23(28)20-11-24-7-6-15(20)2/h4-8,10-13H,9H2,1-3H3
InChIKeyRURIWPIEDZVGAQ-UHFFFAOYSA-N
XLogP5.01
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone (CID 152785152) is 2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone is Cc1nc(-c2ccc(C)c(-c3cnc(CC(=O)c4cnccc4C)cn3)c2)cs1.
What is the InChIKey of 2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone?
The InChIKey is RURIWPIEDZVGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-14-4-5-17(22-13-29-16(3)27-22)8-19(14)21-12-25-18(10-26-21)9-23(28)20-11-24-7-6-15(20)2/h4-8,10-13H,9H2,1-3H3.
What are the key properties of 2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone?
2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone has a molecular weight of 400.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 152785152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).