3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione

C27H21ClFN3O2S2 — CID 118384454

IUPAC3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(NCc3ccc(F)cc3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H21ClFN3O2S2/c28-20-4-1-2-5-22(20)36-25-21(33)14-27(32-26(25)34,18-12-13-35-16-18)23-6-3-7-24(31-23)30-15-17-8-10-19(29)11-9-17/h1-13,16,25H,14-15H2,(H,30,31)(H,32,34)
InChIKeyZUDJEVNHLXLPSX-UHFFFAOYSA-N
MW538.07 g/mol
LogP6.04
Rot. Bonds7

About 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione

3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384454) has the molecular formula C27H21ClFN3O2S2 and a molecular weight of 538.07 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384454
Molecular FormulaC27H21ClFN3O2S2
Molecular Weight538.07 g/mol
Exact Mass537.07
IUPAC Name3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(NCc3ccc(F)cc3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H21ClFN3O2S2/c28-20-4-1-2-5-22(20)36-25-21(33)14-27(32-26(25)34,18-12-13-35-16-18)23-6-3-7-24(31-23)30-15-17-8-10-19(29)11-9-17/h1-13,16,25H,14-15H2,(H,30,31)(H,32,34)
InChIKeyZUDJEVNHLXLPSX-UHFFFAOYSA-N
XLogP6.04
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-fluorophenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone
CID 57401832
5-(2-Chlorophenyl)sulfanyl-2-[6-(3,4-difluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-1,3-dihydropyridin-6-one
CID 168292463
US11142520, Example 2
CID 135381209
(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
CID 134820916
(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
CID 134821709
3-(2-Chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 91886025
3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384453
6-[6-[(4-Chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384464
3-(2-Chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione
CID 118384469
3-(2-Chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384476
5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one
CID 118384489
3-(2-Chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384524

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384454) is 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(NCc3ccc(F)cc3)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is ZUDJEVNHLXLPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O2S2/c28-20-4-1-2-5-22(20)36-25-21(33)14-27(32-26(25)34,18-12-13-35-16-18)23-6-3-7-24(31-23)30-15-17-8-10-19(29)11-9-17/h1-13,16,25H,14-15H2,(H,30,31)(H,32,34).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 538.07 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).