1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one

C22H33N5O2S — CID 3967227

IUPAC1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one
SMILESCCN1CCN(C(=O)CCN(c2nc(Cc3cccc(OC)c3)ns2)C(C)C)CC1
InChIInChI=1S/C22H33N5O2S/c1-5-25-11-13-26(14-12-25)21(28)9-10-27(17(2)3)22-23-20(24-30-22)16-18-7-6-8-19(15-18)29-4/h6-8,15,17H,5,9-14,16H2,1-4H3
InChIKeyHDMVBIMSEPSKHC-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.91
Rot. Bonds9

About 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one

1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one (PubChem CID 3967227) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one
PubChem CID3967227
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one
SMILESCCN1CCN(C(=O)CCN(c2nc(Cc3cccc(OC)c3)ns2)C(C)C)CC1
InChIInChI=1S/C22H33N5O2S/c1-5-25-11-13-26(14-12-25)21(28)9-10-27(17(2)3)22-23-20(24-30-22)16-18-7-6-8-19(15-18)29-4/h6-8,15,17H,5,9-14,16H2,1-4H3
InChIKeyHDMVBIMSEPSKHC-UHFFFAOYSA-N
XLogP2.91
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(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
N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3993422
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7271100
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-piperidin-1-ylethanone
CID 4035762
(4-ethylpiperazin-1-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3956940
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 4261716
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3323400
(4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone
CID 7296386
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone
CID 4030479
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7271691

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one (CID 3967227) is 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one is CCN1CCN(C(=O)CCN(c2nc(Cc3cccc(OC)c3)ns2)C(C)C)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one?
The InChIKey is HDMVBIMSEPSKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-5-25-11-13-26(14-12-25)21(28)9-10-27(17(2)3)22-23-20(24-30-22)16-18-7-6-8-19(15-18)29-4/h6-8,15,17H,5,9-14,16H2,1-4H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one?
1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one has a molecular weight of 431.61 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one is sourced from PubChem (CID 3967227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).