1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

C20H25N3O3S — CID 36949198

IUPAC1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cs1
InChIInChI=1S/C20H25N3O3S/c1-20(2,3)19-21-15(12-27-19)11-22-6-8-23(9-7-22)18(24)14-4-5-16-17(10-14)26-13-25-16/h4-5,10,12H,6-9,11,13H2,1-3H3
InChIKeyFXKKERWNPOYBDU-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.13
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 36949198) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID36949198
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cs1
InChIInChI=1S/C20H25N3O3S/c1-20(2,3)19-21-15(12-27-19)11-22-6-8-23(9-7-22)18(24)14-4-5-16-17(10-14)26-13-25-16/h4-5,10,12H,6-9,11,13H2,1-3H3
InChIKeyFXKKERWNPOYBDU-UHFFFAOYSA-N
XLogP3.13
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 78902945
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 95752074
1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71780263
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone
CID 95752102
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155851531
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 78902941

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (CID 36949198) is 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is CC(C)(C)c1nc(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cs1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is FXKKERWNPOYBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-20(2,3)19-21-15(12-27-19)11-22-6-8-23(9-7-22)18(24)14-4-5-16-17(10-14)26-13-25-16/h4-5,10,12H,6-9,11,13H2,1-3H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 387.51 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 36949198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).