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

C22H25N3O2S2 — CID 5309315

IUPAC2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccsc1-c1nc(CSCC(=O)N2CCN(c3ccccc3)CC2)c(C)o1
InChIInChI=1S/C22H25N3O2S2/c1-16-8-13-29-21(16)22-23-19(17(2)27-22)14-28-15-20(26)25-11-9-24(10-12-25)18-6-4-3-5-7-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeySFGJYILEQRVTLL-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.60
Rot. Bonds6

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

2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 5309315) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID5309315
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccsc1-c1nc(CSCC(=O)N2CCN(c3ccccc3)CC2)c(C)o1
InChIInChI=1S/C22H25N3O2S2/c1-16-8-13-29-21(16)22-23-19(17(2)27-22)14-28-15-20(26)25-11-9-24(10-12-25)18-6-4-3-5-7-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeySFGJYILEQRVTLL-UHFFFAOYSA-N
XLogP4.60
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 5309315) is 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-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-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1ccsc1-c1nc(CSCC(=O)N2CCN(c3ccccc3)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-phenylpiperazin-1-yl)ethanone?
The InChIKey is SFGJYILEQRVTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-16-8-13-29-21(16)22-23-19(17(2)27-22)14-28-15-20(26)25-11-9-24(10-12-25)18-6-4-3-5-7-18/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 427.60 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 5309315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).