1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone

C26H29N3O4S — CID 3242691

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
SMILESCc1cccc(-c2nc(CSCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)o2)c1
InChIInChI=1S/C26H29N3O4S/c1-18-4-3-5-21(12-18)26-27-22(19(2)33-26)15-34-16-25(30)29-10-8-28(9-11-29)14-20-6-7-23-24(13-20)32-17-31-23/h3-7,12-13H,8-11,14-17H2,1-2H3
InChIKeyJWVSJCFGNGOQNH-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.26
Rot. Bonds7

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone (PubChem CID 3242691) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
PubChem CID3242691
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
SMILESCc1cccc(-c2nc(CSCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)o2)c1
InChIInChI=1S/C26H29N3O4S/c1-18-4-3-5-21(12-18)26-27-22(19(2)33-26)15-34-16-25(30)29-10-8-28(9-11-29)14-20-6-7-23-24(13-20)32-17-31-23/h3-7,12-13H,8-11,14-17H2,1-2H3
InChIKeyJWVSJCFGNGOQNH-UHFFFAOYSA-N
XLogP4.26
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone (CID 3242691) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone is Cc1cccc(-c2nc(CSCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)o2)c1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
The InChIKey is JWVSJCFGNGOQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-18-4-3-5-21(12-18)26-27-22(19(2)33-26)15-34-16-25(30)29-10-8-28(9-11-29)14-20-6-7-23-24(13-20)32-17-31-23/h3-7,12-13H,8-11,14-17H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone has a molecular weight of 479.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone is sourced from PubChem (CID 3242691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).