1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone

C23H23N3O4S — CID 55820327

IUPAC1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2nc(CN3CCN(C(=O)c4cccc5c4OCO5)CC3)cs2)cc1
InChIInChI=1S/C23H23N3O4S/c1-28-18-7-5-16(6-8-18)22-24-17(14-31-22)13-25-9-11-26(12-10-25)23(27)19-3-2-4-20-21(19)30-15-29-20/h2-8,14H,9-13,15H2,1H3
InChIKeyRPYVTLUPKILLQE-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.51
Rot. Bonds5

About 1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone

1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone (PubChem CID 55820327) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
PubChem CID55820327
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2nc(CN3CCN(C(=O)c4cccc5c4OCO5)CC3)cs2)cc1
InChIInChI=1S/C23H23N3O4S/c1-28-18-7-5-16(6-8-18)22-24-17(14-31-22)13-25-9-11-26(12-10-25)23(27)19-3-2-4-20-21(19)30-15-29-20/h2-8,14H,9-13,15H2,1H3
InChIKeyRPYVTLUPKILLQE-UHFFFAOYSA-N
XLogP3.51
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 38132380
N-[3-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 46558159
(3-methoxy-4-methylphenyl)-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 46577232
(3,4-dimethoxyphenyl)-[4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 55543399
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55405887
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 46458577
(3-methylthiophen-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30214352
2-(4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 39721537
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 55689789
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46577121

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone (CID 55820327) is 1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone is COc1ccc(-c2nc(CN3CCN(C(=O)c4cccc5c4OCO5)CC3)cs2)cc1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is RPYVTLUPKILLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-28-18-7-5-16(6-8-18)22-24-17(14-31-22)13-25-9-11-26(12-10-25)23(27)19-3-2-4-20-21(19)30-15-29-20/h2-8,14H,9-13,15H2,1H3.
What are the key properties of 1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 437.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55820327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).