4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide

C19H27N7O2 — CID 119157851

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCC1CCc2nnc(C)n2C1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H27N7O2/c1-14-22-23-17-6-5-15(13-26(14)17)12-21-19(20-2)25-9-7-24(8-10-25)18(27)16-4-3-11-28-16/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,20,21)
InChIKeyUKINTYSAHWVVEV-UHFFFAOYSA-N
MW385.47 g/mol
LogP0.78
Rot. Bonds3

About 4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide

4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide (PubChem CID 119157851) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
PubChem CID119157851
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCC1CCc2nnc(C)n2C1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H27N7O2/c1-14-22-23-17-6-5-15(13-26(14)17)12-21-19(20-2)25-9-7-24(8-10-25)18(27)16-4-3-11-28-16/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,20,21)
InChIKeyUKINTYSAHWVVEV-UHFFFAOYSA-N
XLogP0.78
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.78
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

4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119157842
4-(furan-2-carbonyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111167084
4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111168108
3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide
CID 119158587
4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
CID 111166065
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
4-(furan-2-carbonyl)-N'-methyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119130385
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide
CID 111166111
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
N-cyclobutyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119153283

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide (CID 119157851) is 4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide is C/N=C(/NCC1CCc2nnc(C)n2C1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is UKINTYSAHWVVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-14-22-23-17-6-5-15(13-26(14)17)12-21-19(20-2)25-9-7-24(8-10-25)18(27)16-4-3-11-28-16/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,20,21).
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide?
4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 385.47 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119157851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).