1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C21H29FN6OS — CID 111525098

IUPAC1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H29FN6OS/c1-3-23-21(26-15-19-25-14-16(2)30-19)24-9-8-20(29)28-12-10-27(11-13-28)18-6-4-17(22)5-7-18/h4-7,14H,3,8-13,15H2,1-2H3,(H2,23,24,26)
InChIKeyMDAQBCUKBGYGIL-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.38
Rot. Bonds7

About 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111525098) has the molecular formula C21H29FN6OS and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111525098
Molecular FormulaC21H29FN6OS
Molecular Weight432.57 g/mol
Exact Mass432.21
IUPAC Name1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H29FN6OS/c1-3-23-21(26-15-19-25-14-16(2)30-19)24-9-8-20(29)28-12-10-27(11-13-28)18-6-4-17(22)5-7-18/h4-7,14H,3,8-13,15H2,1-2H3,(H2,23,24,26)
InChIKeyMDAQBCUKBGYGIL-UHFFFAOYSA-N
XLogP2.38
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine 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

1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950843
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine
CID 111345331
3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111524300
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111523938
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524178
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111523937
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932243
3-(ethylamino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 62832473
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine
CID 136921745
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111232832

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111525098) is 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is MDAQBCUKBGYGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6OS/c1-3-23-21(26-15-19-25-14-16(2)30-19)24-9-8-20(29)28-12-10-27(11-13-28)18-6-4-17(22)5-7-18/h4-7,14H,3,8-13,15H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 432.57 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111525098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).