[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone

C28H33N5O3S — CID 4537976

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
SMILESCc1ccc(Cc2nsc(N3CCC(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)CC3)n2)cc1
InChIInChI=1S/C28H33N5O3S/c1-20-2-4-21(5-3-20)17-26-29-28(37-30-26)33-10-8-23(9-11-33)27(34)32-14-12-31(13-15-32)18-22-6-7-24-25(16-22)36-19-35-24/h2-7,16,23H,8-15,17-19H2,1H3
InChIKeyUMAVLCYKDCXRPZ-UHFFFAOYSA-N
MW519.67 g/mol
LogP3.73
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone (PubChem CID 4537976) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
PubChem CID4537976
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
SMILESCc1ccc(Cc2nsc(N3CCC(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)CC3)n2)cc1
InChIInChI=1S/C28H33N5O3S/c1-20-2-4-21(5-3-20)17-26-29-28(37-30-26)33-10-8-23(9-11-33)27(34)32-14-12-31(13-15-32)18-22-6-7-24-25(16-22)36-19-35-24/h2-7,16,23H,8-15,17-19H2,1H3
InChIKeyUMAVLCYKDCXRPZ-UHFFFAOYSA-N
XLogP3.73
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4302225
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[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
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[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
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole
CID 3598263
[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3511979
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 163328033
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118732

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone?
The IUPAC name of [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) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone is Cc1ccc(Cc2nsc(N3CCC(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)CC3)n2)cc1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone?
The InChIKey is UMAVLCYKDCXRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-20-2-4-21(5-3-20)17-26-29-28(37-30-26)33-10-8-23(9-11-33)27(34)32-14-12-31(13-15-32)18-22-6-7-24-25(16-22)36-19-35-24/h2-7,16,23H,8-15,17-19H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone has a molecular weight of 519.67 g/mol, XLogP of 3.73, 6 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]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 4537976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).