2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone

C16H20N4OS — CID 73352577

IUPAC2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILES[H]/N=c1\scc(-c2ccccc2)n1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C16H20N4OS/c1-18-7-9-19(10-8-18)15(21)11-20-14(12-22-16(20)17)13-5-3-2-4-6-13/h2-6,12,17H,7-11H2,1H3/b17-16-
InChIKeyXYYGTTPKVXBPPI-MSUUIHNZSA-N
MW316.43 g/mol
LogP1.47
Rot. Bonds3

About 2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone

2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 73352577) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID73352577
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILES[H]/N=c1\scc(-c2ccccc2)n1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C16H20N4OS/c1-18-7-9-19(10-8-18)15(21)11-20-14(12-22-16(20)17)13-5-3-2-4-6-13/h2-6,12,17H,7-11H2,1H3/b17-16-
InChIKeyXYYGTTPKVXBPPI-MSUUIHNZSA-N
XLogP1.47
TPSA52.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 119040973
4-(4-methylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-one
CID 17493626
3-(N-methylanilino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017255
(1,2-dimethyl-5-phenylpyrrol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 53016708
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 50758126
2-(4-methylpiperazin-1-yl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 141171395
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
[[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane
CID 90871547
1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone
CID 22930629
4-(3-aminophenyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-one
CID 94968746
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium
CID 11743885
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone (CID 73352577) is 2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone is [H]/N=c1\scc(-c2ccccc2)n1CC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is XYYGTTPKVXBPPI-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-18-7-9-19(10-8-18)15(21)11-20-14(12-22-16(20)17)13-5-3-2-4-6-13/h2-6,12,17H,7-11H2,1H3/b17-16-.
What are the key properties of 2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 316.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4-phenyl-1,3-thiazol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 73352577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).