4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine

C21H21N3O2S — CID 58910672

IUPAC4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine
SMILESc1cc(N2CCCCC2)ccc1Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C21H21N3O2S/c1-2-10-24(11-3-1)17-7-5-16(6-8-17)22-21-23-18(13-27-21)15-4-9-19-20(12-15)26-14-25-19/h4-9,12-13H,1-3,10-11,14H2,(H,22,23)
InChIKeyDJHLJBWMFKKMCV-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.27
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine

4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine (PubChem CID 58910672) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine
PubChem CID58910672
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine
SMILESc1cc(N2CCCCC2)ccc1Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C21H21N3O2S/c1-2-10-24(11-3-1)17-7-5-16(6-8-17)22-21-23-18(13-27-21)15-4-9-19-20(12-15)26-14-25-19/h4-9,12-13H,1-3,10-11,14H2,(H,22,23)
InChIKeyDJHLJBWMFKKMCV-UHFFFAOYSA-N
XLogP5.27
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine 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

N-(1,3-benzodioxol-5-yl)-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58911009
N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 134126795
4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 10150294
N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 59088612
N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine
CID 84564736
4-(1,3-benzodioxol-5-yl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84566810
4-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine
CID 118708824
4-(1,3-benzodioxol-5-yl)-N-cyclopentyl-1,3-thiazol-2-amine
CID 8961741
N-methyl-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 59088623
N-(4-iodophenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 58910824
ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 58910528
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 51189301

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine (CID 58910672) is 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine is c1cc(N2CCCCC2)ccc1Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine?
The InChIKey is DJHLJBWMFKKMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-2-10-24(11-3-1)17-7-5-16(6-8-17)22-21-23-18(13-27-21)15-4-9-19-20(12-15)26-14-25-19/h4-9,12-13H,1-3,10-11,14H2,(H,22,23).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine?
4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine has a molecular weight of 379.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58910672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).