5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole

C20H23N5OS — CID 42093963

IUPAC5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
SMILESCSc1ccc(-c2nc(CN3CCN(c4ncccn4)CC3)c(C)o2)cc1
InChIInChI=1S/C20H23N5OS/c1-15-18(23-19(26-15)16-4-6-17(27-2)7-5-16)14-24-10-12-25(13-11-24)20-21-8-3-9-22-20/h3-9H,10-14H2,1-2H3
InChIKeyBNMYXMJLBXBTHB-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.48
Rot. Bonds5

About 5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole

5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole (PubChem CID 42093963) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
PubChem CID42093963
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
SMILESCSc1ccc(-c2nc(CN3CCN(c4ncccn4)CC3)c(C)o2)cc1
InChIInChI=1S/C20H23N5OS/c1-15-18(23-19(26-15)16-4-6-17(27-2)7-5-16)14-24-10-12-25(13-11-24)20-21-8-3-9-22-20/h3-9H,10-14H2,1-2H3
InChIKeyBNMYXMJLBXBTHB-UHFFFAOYSA-N
XLogP3.48
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole?
The IUPAC name of 5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole (CID 42093963) is 5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole?
The canonical SMILES for 5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole is CSc1ccc(-c2nc(CN3CCN(c4ncccn4)CC3)c(C)o2)cc1.
What is the InChIKey of 5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole?
The InChIKey is BNMYXMJLBXBTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-15-18(23-19(26-15)16-4-6-17(27-2)7-5-16)14-24-10-12-25(13-11-24)20-21-8-3-9-22-20/h3-9H,10-14H2,1-2H3.
What are the key properties of 5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole?
5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole has a molecular weight of 381.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylsulfanylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole is sourced from PubChem (CID 42093963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).