N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C17H21N5S — CID 111073461

IUPACN'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CC1Cc2ccccc21)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H21N5S/c18-16(20-12-14-11-13-3-1-2-4-15(13)14)21-6-8-22(9-7-21)17-19-5-10-23-17/h1-5,10,14H,6-9,11-12H2,(H2,18,20)
InChIKeyIKKWLRJVOJWIQK-UHFFFAOYSA-N
MW327.46 g/mol
LogP1.92
Rot. Bonds3

About N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111073461) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111073461
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC NameN'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CC1Cc2ccccc21)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H21N5S/c18-16(20-12-14-11-13-3-1-2-4-15(13)14)21-6-8-22(9-7-21)17-19-5-10-23-17/h1-5,10,14H,6-9,11-12H2,(H2,18,20)
InChIKeyIKKWLRJVOJWIQK-UHFFFAOYSA-N
XLogP1.92
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide 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

N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111823690
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111062967
N'-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111088817
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111076762
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111059099
4-(1,3-thiazol-2-yl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111033939
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442
N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026582

Frequently Asked Questions

What is the IUPAC name of N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111073461) is N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CC1Cc2ccccc21)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is IKKWLRJVOJWIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c18-16(20-12-14-11-13-3-1-2-4-15(13)14)21-6-8-22(9-7-21)17-19-5-10-23-17/h1-5,10,14H,6-9,11-12H2,(H2,18,20).
What are the key properties of N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 327.46 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111073461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).