1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone

C24H26FN5O2S — CID 3405021

IUPAC1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
SMILESCC(=O)N1CCN(C(=O)CN(Cc2ccccc2)c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C24H26FN5O2S/c1-18(31)28-11-13-29(14-12-28)23(32)17-30(16-20-5-3-2-4-6-20)24-26-22(27-33-24)15-19-7-9-21(25)10-8-19/h2-10H,11-17H2,1H3
InChIKeyAKBGAPQRKCOPLL-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.97
Rot. Bonds7

About 1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone

1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone (PubChem CID 3405021) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
PubChem CID3405021
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
SMILESCC(=O)N1CCN(C(=O)CN(Cc2ccccc2)c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C24H26FN5O2S/c1-18(31)28-11-13-29(14-12-28)23(32)17-30(16-20-5-3-2-4-6-20)24-26-22(27-33-24)15-19-7-9-21(25)10-8-19/h2-10H,11-17H2,1H3
InChIKeyAKBGAPQRKCOPLL-UHFFFAOYSA-N
XLogP2.97
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 3692831
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone
CID 5035202
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide
CID 3511980
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 3292204
1-(4-benzylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propan-1-one
CID 3288319
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide
CID 3892734
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4651685
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 4045038
1-(4-acetylpiperazin-1-yl)-2-(N-benzylanilino)ethanone
CID 108996199
2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3978747
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 3276873

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone (CID 3405021) is 1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone is CC(=O)N1CCN(C(=O)CN(Cc2ccccc2)c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone?
The InChIKey is AKBGAPQRKCOPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-18(31)28-11-13-29(14-12-28)23(32)17-30(16-20-5-3-2-4-6-20)24-26-22(27-33-24)15-19-7-9-21(25)10-8-19/h2-10H,11-17H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone has a molecular weight of 467.57 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone is sourced from PubChem (CID 3405021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).