1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

C20H27N5OS — CID 111892763

IUPAC1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1sccc1C
InChIInChI=1S/C20H27N5OS/c1-3-21-20(24-13-18-15(2)8-11-27-18)23-12-16-4-6-17(7-5-16)25-10-9-22-19(26)14-25/h4-8,11H,3,9-10,12-14H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyLZKRLQBXRMBFSH-UHFFFAOYSA-N
MW385.54 g/mol
LogP2.25
Rot. Bonds6

About 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 111892763) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID111892763
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1sccc1C
InChIInChI=1S/C20H27N5OS/c1-3-21-20(24-13-18-15(2)8-11-27-18)23-12-16-4-6-17(7-5-16)25-10-9-22-19(26)14-25/h4-8,11H,3,9-10,12-14H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyLZKRLQBXRMBFSH-UHFFFAOYSA-N
XLogP2.25
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111892547
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111523274
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111953549
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111894119
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111894873
1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110978665
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111591978
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111216855
1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111160708
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587061
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552283

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 111892763) is 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1sccc1C.
What is the InChIKey of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is LZKRLQBXRMBFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-3-21-20(24-13-18-15(2)8-11-27-18)23-12-16-4-6-17(7-5-16)25-10-9-22-19(26)14-25/h4-8,11H,3,9-10,12-14H2,1-2H3,(H,22,26)(H2,21,23,24).
What are the key properties of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 385.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111892763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).