2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C24H26F3N5O2S — CID 3548603

IUPAC2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(Cc2nsc(N(C)CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1
InChIInChI=1S/C24H26F3N5O2S/c1-30(23-28-21(29-35-23)14-17-5-3-8-20(13-17)34-2)16-22(33)32-11-9-31(10-12-32)19-7-4-6-18(15-19)24(25,26)27/h3-8,13,15H,9-12,14,16H2,1-2H3
InChIKeyXOAGESIZJQSREG-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.94
Rot. Bonds7

About 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 3548603) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID3548603
Molecular FormulaC24H26F3N5O2S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Name2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(Cc2nsc(N(C)CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1
InChIInChI=1S/C24H26F3N5O2S/c1-30(23-28-21(29-35-23)14-17-5-3-8-20(13-17)34-2)16-22(33)32-11-9-31(10-12-32)19-7-4-6-18(15-19)24(25,26)27/h3-8,13,15H,9-12,14,16H2,1-2H3
InChIKeyXOAGESIZJQSREG-UHFFFAOYSA-N
XLogP3.94
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-piperidin-1-ylethanone
CID 4035762
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone
CID 4030479
[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3925927
3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46124511
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 90605880
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 3365921
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one
CID 3967227
2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3978747
N-[(3-methoxyphenyl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 55525118

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 3548603) is 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is COc1cccc(Cc2nsc(N(C)CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1.
What is the InChIKey of 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is XOAGESIZJQSREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c1-30(23-28-21(29-35-23)14-17-5-3-8-20(13-17)34-2)16-22(33)32-11-9-31(10-12-32)19-7-4-6-18(15-19)24(25,26)27/h3-8,13,15H,9-12,14,16H2,1-2H3.
What are the key properties of 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 505.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3548603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).