N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide

C20H29N7O3 — CID 111539261

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)n1C
InChIInChI=1S/C20H29N7O3/c1-15-23-24-18(25(15)2)14-22-20(21-13-16-5-3-11-29-16)27-9-7-26(8-10-27)19(28)17-6-4-12-30-17/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3,(H,21,22)
InChIKeyOXENPRPGPFRWMV-UHFFFAOYSA-N
MW415.50 g/mol
LogP0.80
Rot. Bonds5

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide (PubChem CID 111539261) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
PubChem CID111539261
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)n1C
InChIInChI=1S/C20H29N7O3/c1-15-23-24-18(25(15)2)14-22-20(21-13-16-5-3-11-29-16)27-9-7-26(8-10-27)19(28)17-6-4-12-30-17/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3,(H,21,22)
InChIKeyOXENPRPGPFRWMV-UHFFFAOYSA-N
XLogP0.80
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)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

4-benzyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
CID 111493314
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111167584
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111541157
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111541252
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111167588
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111541613
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111492671
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(furan-2-ylmethoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111658882
4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
CID 111166065
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302476
6-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide
CID 109115022
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167738

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide (CID 111539261) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide is Cc1nnc(C/N=C(\NCC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)n1C.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is OXENPRPGPFRWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-15-23-24-18(25(15)2)14-22-20(21-13-16-5-3-11-29-16)27-9-7-26(8-10-27)19(28)17-6-4-12-30-17/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3,(H,21,22).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 415.50 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111539261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).