2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C21H24N4O2S2 — CID 20860340

IUPAC2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccsc1-c1nc(CSCC(=O)N2CCN(c3ccccn3)CC2)c(C)o1
InChIInChI=1S/C21H24N4O2S2/c1-15-6-12-29-20(15)21-23-17(16(2)27-21)13-28-14-19(26)25-10-8-24(9-11-25)18-5-3-4-7-22-18/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyZEMAIIAWSDRDSL-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.00
Rot. Bonds6

About 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 20860340) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID20860340
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccsc1-c1nc(CSCC(=O)N2CCN(c3ccccn3)CC2)c(C)o1
InChIInChI=1S/C21H24N4O2S2/c1-15-6-12-29-20(15)21-23-17(16(2)27-21)13-28-14-19(26)25-10-8-24(9-11-25)18-5-3-4-7-22-18/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyZEMAIIAWSDRDSL-UHFFFAOYSA-N
XLogP4.00
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 20860340) is 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1ccsc1-c1nc(CSCC(=O)N2CCN(c3ccccn3)CC2)c(C)o1.
What is the InChIKey of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ZEMAIIAWSDRDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-15-6-12-29-20(15)21-23-17(16(2)27-21)13-28-14-19(26)25-10-8-24(9-11-25)18-5-3-4-7-22-18/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 428.58 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 20860340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).