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

C25H31N5O3S — CID 4030479

IUPAC1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone
SMILESCCOc1ccccc1N1CCN(C(=O)CN(C)c2nc(Cc3cccc(OC)c3)ns2)CC1
InChIInChI=1S/C25H31N5O3S/c1-4-33-22-11-6-5-10-21(22)29-12-14-30(15-13-29)24(31)18-28(2)25-26-23(27-34-25)17-19-8-7-9-20(16-19)32-3/h5-11,16H,4,12-15,17-18H2,1-3H3
InChIKeyHZQRXMBPUOEEQV-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.32
Rot. Bonds9

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

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone (PubChem CID 4030479) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone
PubChem CID4030479
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone
SMILESCCOc1ccccc1N1CCN(C(=O)CN(C)c2nc(Cc3cccc(OC)c3)ns2)CC1
InChIInChI=1S/C25H31N5O3S/c1-4-33-22-11-6-5-10-21(22)29-12-14-30(15-13-29)24(31)18-28(2)25-26-23(27-34-25)17-19-8-7-9-20(16-19)32-3/h5-11,16H,4,12-15,17-18H2,1-3H3
InChIKeyHZQRXMBPUOEEQV-UHFFFAOYSA-N
XLogP3.32
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-piperidin-1-ylethanone
CID 4035762
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3548603
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 3292204
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
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-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
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7296694
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7337544
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903661

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone?
The IUPAC name of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone (CID 4030479) is 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone.
What is the SMILES notation for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone?
The canonical SMILES for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone is CCOc1ccccc1N1CCN(C(=O)CN(C)c2nc(Cc3cccc(OC)c3)ns2)CC1.
What is the InChIKey of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone?
The InChIKey is HZQRXMBPUOEEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-4-33-22-11-6-5-10-21(22)29-12-14-30(15-13-29)24(31)18-28(2)25-26-23(27-34-25)17-19-8-7-9-20(16-19)32-3/h5-11,16H,4,12-15,17-18H2,1-3H3.
What are the key properties of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone?
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone has a molecular weight of 481.62 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone is sourced from PubChem (CID 4030479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).