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

C20H26IN7O2S — CID 111167588

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCc1nnc(C/N=C(\NCc2cccs2)N2CCN(C(=O)c3ccco3)CC2)n1C.I
InChIInChI=1S/C20H25N7O2S.HI/c1-15-23-24-18(25(15)2)14-22-20(21-13-16-5-4-12-30-16)27-9-7-26(8-10-27)19(28)17-6-3-11-29-17;/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,21,22);1H
InChIKeyRHJQRTKXBNDOSC-UHFFFAOYSA-N
MW555.45 g/mol
LogP2.50
Rot. Bonds5

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

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111167588) has the molecular formula C20H26IN7O2S and a molecular weight of 555.45 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111167588
Molecular FormulaC20H26IN7O2S
Molecular Weight555.45 g/mol
Exact Mass555.09
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCc1nnc(C/N=C(\NCc2cccs2)N2CCN(C(=O)c3ccco3)CC2)n1C.I
InChIInChI=1S/C20H25N7O2S.HI/c1-15-23-24-18(25(15)2)14-22-20(21-13-16-5-4-12-30-16)27-9-7-26(8-10-27)19(28)17-6-3-11-29-17;/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,21,22);1H
InChIKeyRHJQRTKXBNDOSC-UHFFFAOYSA-N
XLogP2.50
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 52.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide 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'-[(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-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367048
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111327094
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156400
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 111153871
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
CID 111539261
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111346372
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111168902
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946868
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993827
2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364010

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-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 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) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is Cc1nnc(C/N=C(\NCc2cccs2)N2CCN(C(=O)c3ccco3)CC2)n1C.I.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is RHJQRTKXBNDOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S.HI/c1-15-23-24-18(25(15)2)14-22-20(21-13-16-5-4-12-30-16)27-9-7-26(8-10-27)19(28)17-6-3-11-29-17;/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 555.45 g/mol, XLogP of 2.50, 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-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111167588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).