1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C26H26FN3O2S — CID 24655057

IUPAC1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cccnc3Sc3ccc(C)c(C)c3)CC2)c(F)c1
InChIInChI=1S/C26H26FN3O2S/c1-17-6-8-21(15-18(17)2)33-25-22(5-4-10-28-25)26(32)30-13-11-29(12-14-30)24-9-7-20(19(3)31)16-23(24)27/h4-10,15-16H,11-14H2,1-3H3
InChIKeyZGAJALDULRYWTQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.15
Rot. Bonds5

About 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 24655057) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID24655057
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cccnc3Sc3ccc(C)c(C)c3)CC2)c(F)c1
InChIInChI=1S/C26H26FN3O2S/c1-17-6-8-21(15-18(17)2)33-25-22(5-4-10-28-25)26(32)30-13-11-29(12-14-30)24-9-7-20(19(3)31)16-23(24)27/h4-10,15-16H,11-14H2,1-3H3
InChIKeyZGAJALDULRYWTQ-UHFFFAOYSA-N
XLogP5.15
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone with MolForge

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Related Compounds

[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 55331030
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 24644690
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 24628420
N-[1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655239
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 32618409
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 87045018
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
1-[4-[4-(1,5-dimethylpyrrole-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 31668550
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
1-[3-fluoro-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 17400897
1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 26447870

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 24655057) is 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cccnc3Sc3ccc(C)c(C)c3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is ZGAJALDULRYWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c1-17-6-8-21(15-18(17)2)33-25-22(5-4-10-28-25)26(32)30-13-11-29(12-14-30)24-9-7-20(19(3)31)16-23(24)27/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 463.58 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 24655057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).