3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one

C17H24N4O3S — CID 3130973

IUPAC3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCN1CCN(CCCN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H24N4O3S/c1-18-9-11-19(12-10-18)7-2-8-20-16(22)13-25-17(20)14-3-5-15(6-4-14)21(23)24/h3-6,17H,2,7-13H2,1H3
InChIKeyQGPWMGQFLHUUKX-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.81
Rot. Bonds6

About 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one

3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 3130973) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID3130973
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCN1CCN(CCCN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H24N4O3S/c1-18-9-11-19(12-10-18)7-2-8-20-16(22)13-25-17(20)14-3-5-15(6-4-14)21(23)24/h3-6,17H,2,7-13H2,1H3
InChIKeyQGPWMGQFLHUUKX-UHFFFAOYSA-N
XLogP1.81
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 139060052
2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 4219465
(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 1121586
3-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 127049590
2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one
CID 159049093
3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 4228855
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-[3-(4-methylpiperazin-1-yl)propyl]-1,3-thiazolidin-4-one
CID 23737166
3-(3,5-dichlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 126476201
1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
CID 75503049
(2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 6968997
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 23988752
(2S)-2-(4-chlorophenyl)-3-[2-[(2R)-2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 1207971

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (CID 3130973) is 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is CN1CCN(CCCN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is QGPWMGQFLHUUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-18-9-11-19(12-10-18)7-2-8-20-16(22)13-25-17(20)14-3-5-15(6-4-14)21(23)24/h3-6,17H,2,7-13H2,1H3.
What are the key properties of 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 364.47 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3130973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).