1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone

C24H28ClFN6O2S — CID 143383916

IUPAC1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)CN3C/N=C\C=C/C(C)/C(c4nccs4)=N\3)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C24H28ClFN6O2S/c1-16-5-4-6-27-15-31(29-23(16)24-28-7-10-35-24)14-22(33)32-9-8-30(13-17(32)2)20-12-21(34-3)18(25)11-19(20)26/h4-7,10-12,16-17H,8-9,13-15H2,1-3H3/b5-4-,27-6-,29-23+
InChIKeyMCVMJOZNFAWHIS-WNARUVKMSA-N
MW519.05 g/mol
LogP3.92
Rot. Bonds5

About 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone

1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone (PubChem CID 143383916) has the molecular formula C24H28ClFN6O2S and a molecular weight of 519.05 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone
PubChem CID143383916
Molecular FormulaC24H28ClFN6O2S
Molecular Weight519.05 g/mol
Exact Mass518.17
IUPAC Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)CN3C/N=C\C=C/C(C)/C(c4nccs4)=N\3)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C24H28ClFN6O2S/c1-16-5-4-6-27-15-31(29-23(16)24-28-7-10-35-24)14-22(33)32-9-8-30(13-17(32)2)20-12-21(34-3)18(25)11-19(20)26/h4-7,10-12,16-17H,8-9,13-15H2,1-3H3/b5-4-,27-6-,29-23+
InChIKeyMCVMJOZNFAWHIS-WNARUVKMSA-N
XLogP3.92
TPSA73.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[4,3-b]pyridin-1-yl)ethanone
CID 142790176
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone
CID 142790141
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 70946568
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
CID 59492286
2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde
CID 87564983
1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone
CID 58237715
1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 68652913
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone
CID 11374923
1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone
CID 68653591
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone
CID 143061525
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818
2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde
CID 87672201

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone (CID 143383916) is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone is COc1cc(N2CCN(C(=O)CN3C/N=C\C=C/C(C)/C(c4nccs4)=N\3)C(C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone?
The InChIKey is MCVMJOZNFAWHIS-WNARUVKMSA-N. The full InChI is InChI=1S/C24H28ClFN6O2S/c1-16-5-4-6-27-15-31(29-23(16)24-28-7-10-35-24)14-22(33)32-9-8-30(13-17(32)2)20-12-21(34-3)18(25)11-19(20)26/h4-7,10-12,16-17H,8-9,13-15H2,1-3H3/b5-4-,27-6-,29-23+.
What are the key properties of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone?
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone has a molecular weight of 519.05 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone is sourced from PubChem (CID 143383916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).