5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole

C22H24N4O3S — CID 3598263

IUPAC5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole
SMILESCOc1cccc(Cc2nsc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1
InChIInChI=1S/C22H24N4O3S/c1-27-18-4-2-3-16(11-18)13-21-23-22(30-24-21)26-9-7-25(8-10-26)14-17-5-6-19-20(12-17)29-15-28-19/h2-6,11-12H,7-10,13-15H2,1H3
InChIKeyBQMDHAQKSDXAAJ-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.19
Rot. Bonds6

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole (PubChem CID 3598263) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole
PubChem CID3598263
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole
SMILESCOc1cccc(Cc2nsc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1
InChIInChI=1S/C22H24N4O3S/c1-27-18-4-2-3-16(11-18)13-21-23-22(30-24-21)26-9-7-25(8-10-26)14-17-5-6-19-20(12-17)29-15-28-19/h2-6,11-12H,7-10,13-15H2,1H3
InChIKeyBQMDHAQKSDXAAJ-UHFFFAOYSA-N
XLogP3.19
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 4599600
[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-(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
N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 3975994
3-[(3-methoxyphenyl)methyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 7330849
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole
CID 133328698
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 5161595
N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methylbenzamide
CID 3598265
N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2,2-diphenylacetamide
CID 5141129
4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 4301668

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole (CID 3598263) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole is COc1cccc(Cc2nsc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is BQMDHAQKSDXAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-27-18-4-2-3-16(11-18)13-21-23-22(30-24-21)26-9-7-25(8-10-26)14-17-5-6-19-20(12-17)29-15-28-19/h2-6,11-12H,7-10,13-15H2,1H3.
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole?
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 424.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 3598263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).