(2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone

C22H23FN4O4S — CID 4999895

IUPAC(2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3F)CC2)n1
InChIInChI=1S/C22H23FN4O4S/c1-14-2-4-18(22(29)26-10-11-32-13-26)20(24-14)15-6-8-25(9-7-15)21(28)17-5-3-16(27(30)31)12-19(17)23/h2-5,12,15H,6-11,13H2,1H3
InChIKeyFIFOPGMYWOMRBZ-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.60
Rot. Bonds4

About (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone

(2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 4999895) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
PubChem CID4999895
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name(2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3F)CC2)n1
InChIInChI=1S/C22H23FN4O4S/c1-14-2-4-18(22(29)26-10-11-32-13-26)20(24-14)15-6-8-25(9-7-15)21(28)17-5-3-16(27(30)31)12-19(17)23/h2-5,12,15H,6-11,13H2,1H3
InChIKeyFIFOPGMYWOMRBZ-UHFFFAOYSA-N
XLogP3.60
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.60
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'}

Analyze (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 42852080
[2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone
CID 3716711
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one
CID 3314499
[2-[1-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone
CID 3590270
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 3803524
2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 3845117
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
[(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 74226934
1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-(2-phenylethenylsulfanyl)ethanone
CID 4626580
3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone
CID 3822950

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone?
The IUPAC name of (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone (CID 4999895) is (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3F)CC2)n1.
What is the InChIKey of (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone?
The InChIKey is FIFOPGMYWOMRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-14-2-4-18(22(29)26-10-11-32-13-26)20(24-14)15-6-8-25(9-7-15)21(28)17-5-3-16(27(30)31)12-19(17)23/h2-5,12,15H,6-11,13H2,1H3.
What are the key properties of (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone?
(2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 4999895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).