[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

C30H30N4O4S — CID 3527797

IUPAC[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
SMILESCc1ccc(Cc2nsc(Oc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)ccc3C)n2)cc1
InChIInChI=1S/C30H30N4O4S/c1-20-3-6-22(7-4-20)16-28-31-30(39-32-28)38-26-17-24(9-5-21(26)2)29(35)34-13-11-33(12-14-34)18-23-8-10-25-27(15-23)37-19-36-25/h3-10,15,17H,11-14,16,18-19H2,1-2H3
InChIKeyMCXZZXLWSWPCLR-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.22
Rot. Bonds7

About [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

[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 (PubChem CID 3527797) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID3527797
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name[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
SMILESCc1ccc(Cc2nsc(Oc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)ccc3C)n2)cc1
InChIInChI=1S/C30H30N4O4S/c1-20-3-6-22(7-4-20)16-28-31-30(39-32-28)38-26-17-24(9-5-21(26)2)29(35)34-13-11-33(12-14-34)18-23-8-10-25-27(15-23)37-19-36-25/h3-10,15,17H,11-14,16,18-19H2,1-2H3
InChIKeyMCXZZXLWSWPCLR-UHFFFAOYSA-N
XLogP5.22
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 4234172
(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3922737
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide
CID 3264990
[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42775928
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
CID 4537976
1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
CID 4004500
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7288289
4-methyl-N-(4-methylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 5179686
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2231075

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(Cc2nsc(Oc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)ccc3C)n2)cc1.
What is the InChIKey of [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?
The InChIKey is MCXZZXLWSWPCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-20-3-6-22(7-4-20)16-28-31-30(39-32-28)38-26-17-24(9-5-21(26)2)29(35)34-13-11-33(12-14-34)18-23-8-10-25-27(15-23)37-19-36-25/h3-10,15,17H,11-14,16,18-19H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 542.66 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 3527797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).