3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide

C23H20N4OS — CID 59432562

IUPAC3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-c3nccs3)c2)cc1
InChIInChI=1S/C23H20N4OS/c1-15-3-5-17(6-4-15)18-11-19(13-20(12-18)23-26-9-10-29-23)22(28)27-16(2)21-14-24-7-8-25-21/h3-14,16H,1-2H3,(H,27,28)
InChIKeyBXTGAPWJHCMEHB-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.07
Rot. Bonds5

About 3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide

3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide (PubChem CID 59432562) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide
PubChem CID59432562
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-c3nccs3)c2)cc1
InChIInChI=1S/C23H20N4OS/c1-15-3-5-17(6-4-15)18-11-19(13-20(12-18)23-26-9-10-29-23)22(28)27-16(2)21-14-24-7-8-25-21/h3-14,16H,1-2H3,(H,27,28)
InChIKeyBXTGAPWJHCMEHB-UHFFFAOYSA-N
XLogP5.07
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide (CID 59432562) is 3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide is Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-c3nccs3)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide?
The InChIKey is BXTGAPWJHCMEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-15-3-5-17(6-4-15)18-11-19(13-20(12-18)23-26-9-10-29-23)22(28)27-16(2)21-14-24-7-8-25-21/h3-14,16H,1-2H3,(H,27,28).
What are the key properties of 3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide?
3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide has a molecular weight of 400.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-5-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59432562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).