3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one

C17H22N4OS — CID 120612449

IUPAC3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1csc(N2CCN(C(=O)CCc3ccccc3N)CC2)n1
InChIInChI=1S/C17H22N4OS/c1-13-12-23-17(19-13)21-10-8-20(9-11-21)16(22)7-6-14-4-2-3-5-15(14)18/h2-5,12H,6-11,18H2,1H3
InChIKeyWSJZQGPSDIGBON-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.32
Rot. Bonds4

About 3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 120612449) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID120612449
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1csc(N2CCN(C(=O)CCc3ccccc3N)CC2)n1
InChIInChI=1S/C17H22N4OS/c1-13-12-23-17(19-13)21-10-8-20(9-11-21)16(22)7-6-14-4-2-3-5-15(14)18/h2-5,12H,6-11,18H2,1H3
InChIKeyWSJZQGPSDIGBON-UHFFFAOYSA-N
XLogP2.32
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 120612041
3-(2-aminophenyl)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 120612711
7-amino-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]heptan-1-one
CID 119851657
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 60573249
4-[3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 35166428
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
2-(6-methyl-3-pyridinyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 56817567
3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 120608216
3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110
3-(2-aminophenyl)-1-(4,4-diethylpiperidin-1-yl)propan-1-one
CID 63162343
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 52741578
4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one (CID 120612449) is 3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one is Cc1csc(N2CCN(C(=O)CCc3ccccc3N)CC2)n1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is WSJZQGPSDIGBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-12-23-17(19-13)21-10-8-20(9-11-21)16(22)7-6-14-4-2-3-5-15(14)18/h2-5,12H,6-11,18H2,1H3.
What are the key properties of 3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 330.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120612449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).