N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide

C22H28FN7S — CID 111510907

IUPACN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\Cc1cccs1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H28FN7S/c1-2-21-27-26-17-30(21)10-9-24-22(25-16-18-6-5-15-31-18)29-13-11-28(12-14-29)20-8-4-3-7-19(20)23/h3-8,15,17H,2,9-14,16H2,1H3,(H,24,25)
InChIKeyYKLWZGNEILBOLX-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.01
Rot. Bonds7

About N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (PubChem CID 111510907) has the molecular formula C22H28FN7S and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
PubChem CID111510907
Molecular FormulaC22H28FN7S
Molecular Weight441.58 g/mol
Exact Mass441.21
IUPAC NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\Cc1cccs1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H28FN7S/c1-2-21-27-26-17-30(21)10-9-24-22(25-16-18-6-5-15-31-18)29-13-11-28(12-14-29)20-8-4-3-7-19(20)23/h3-8,15,17H,2,9-14,16H2,1H3,(H,24,25)
InChIKeyYKLWZGNEILBOLX-UHFFFAOYSA-N
XLogP3.01
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111510877
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-pyrimidin-2-yl-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111512403
N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511791
ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511113
N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111148984
4-(2,3-dimethylphenyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513105
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492296
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492295
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111512744
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
CID 111511174

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (CID 111510907) is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is CCc1nncn1CCN/C(=N\Cc1cccs1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is YKLWZGNEILBOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7S/c1-2-21-27-26-17-30(21)10-9-24-22(25-16-18-6-5-15-31-18)29-13-11-28(12-14-29)20-8-4-3-7-19(20)23/h3-8,15,17H,2,9-14,16H2,1H3,(H,24,25).
What are the key properties of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 441.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111510907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).