3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

C26H32FN5OS — CID 3323400

IUPAC3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1N1CCN(C(=O)CCN(c2nc(Cc3ccc(F)cc3)ns2)C(C)C)CC1
InChIInChI=1S/C26H32FN5OS/c1-19(2)32(26-28-24(29-34-26)18-21-8-10-22(27)11-9-21)13-12-25(33)31-16-14-30(15-17-31)23-7-5-4-6-20(23)3/h4-11,19H,12-18H2,1-3H3
InChIKeyKLWAIPXXNFQFHX-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.53
Rot. Bonds8

About 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 3323400) has the molecular formula C26H32FN5OS and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID3323400
Molecular FormulaC26H32FN5OS
Molecular Weight481.64 g/mol
Exact Mass481.23
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1N1CCN(C(=O)CCN(c2nc(Cc3ccc(F)cc3)ns2)C(C)C)CC1
InChIInChI=1S/C26H32FN5OS/c1-19(2)32(26-28-24(29-34-26)18-21-8-10-22(27)11-9-21)13-12-25(33)31-16-14-30(15-17-31)23-7-5-4-6-20(23)3/h4-11,19H,12-18H2,1-3H3
InChIKeyKLWAIPXXNFQFHX-UHFFFAOYSA-N
XLogP4.53
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]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

2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 3292204
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778335
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 4561530
3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 3408945
N-(4-fluorophenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3523698
[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3511979
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3406712
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
1-(4-benzylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propan-1-one
CID 3288319
[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42775928
N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3297445

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 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) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is Cc1ccccc1N1CCN(C(=O)CCN(c2nc(Cc3ccc(F)cc3)ns2)C(C)C)CC1.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is KLWAIPXXNFQFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5OS/c1-19(2)32(26-28-24(29-34-26)18-21-8-10-22(27)11-9-21)13-12-25(33)31-16-14-30(15-17-31)23-7-5-4-6-20(23)3/h4-11,19H,12-18H2,1-3H3.
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 481.64 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3323400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).