[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone

C29H28N4O5S — CID 4234172

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
SMILESCOc1cccc(Cc2nsc(Oc3cccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)c3)n2)c1
InChIInChI=1S/C29H28N4O5S/c1-35-23-6-2-4-20(14-23)16-27-30-29(39-31-27)38-24-7-3-5-22(17-24)28(34)33-12-10-32(11-13-33)18-21-8-9-25-26(15-21)37-19-36-25/h2-9,14-15,17H,10-13,16,18-19H2,1H3
InChIKeyQEPHIGFXFGMNLR-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.62
Rot. Bonds8

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (PubChem CID 4234172) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
PubChem CID4234172
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
SMILESCOc1cccc(Cc2nsc(Oc3cccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)c3)n2)c1
InChIInChI=1S/C29H28N4O5S/c1-35-23-6-2-4-20(14-23)16-27-30-29(39-31-27)38-24-7-3-5-22(17-24)28(34)33-12-10-32(11-13-33)18-21-8-9-25-26(15-21)37-19-36-25/h2-9,14-15,17H,10-13,16,18-19H2,1H3
InChIKeyQEPHIGFXFGMNLR-UHFFFAOYSA-N
XLogP4.62
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone with MolForge

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Related Compounds

(4-ethylpiperazin-1-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3956940
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 5030338
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3903383
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3527797
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole
CID 3598263
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 126059083
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-morpholin-4-ylmethanone
CID 4541289
1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 42778278
1-[4-[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 4013274
1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
CID 4004500
[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-piperidin-1-ylmethanone
CID 3361788

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (CID 4234172) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is COc1cccc(Cc2nsc(Oc3cccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)c3)n2)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The InChIKey is QEPHIGFXFGMNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-35-23-6-2-4-20(14-23)16-27-30-29(39-31-27)38-24-7-3-5-22(17-24)28(34)33-12-10-32(11-13-33)18-21-8-9-25-26(15-21)37-19-36-25/h2-9,14-15,17H,10-13,16,18-19H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone has a molecular weight of 544.63 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is sourced from PubChem (CID 4234172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).