N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide

C21H29N3O2S — CID 110060472

IUPACN-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
SMILESc1coc(CCN/C(=N\CCc2cccs2)N2CCC3OCCCC3C2)c1
InChIInChI=1S/C21H29N3O2S/c1-4-17-16-24(12-9-20(17)26-14-1)21(22-10-7-18-5-2-13-25-18)23-11-8-19-6-3-15-27-19/h2-3,5-6,13,15,17,20H,1,4,7-12,14,16H2,(H,22,23)
InChIKeyXTOLVXUJXBIZBK-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.57
Rot. Bonds6

About N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide

N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide (PubChem CID 110060472) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
PubChem CID110060472
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
SMILESc1coc(CCN/C(=N\CCc2cccs2)N2CCC3OCCCC3C2)c1
InChIInChI=1S/C21H29N3O2S/c1-4-17-16-24(12-9-20(17)26-14-1)21(22-10-7-18-5-2-13-25-18)23-11-8-19-6-3-15-27-19/h2-3,5-6,13,15,17,20H,1,4,7-12,14,16H2,(H,22,23)
InChIKeyXTOLVXUJXBIZBK-UHFFFAOYSA-N
XLogP3.57
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.57
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'}

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Related Compounds

N-[2-(furan-2-yl)ethyl]-2-(oxolan-2-yl)-N'-(2-thiophen-2-ylethyl)morpholine-4-carboximidamide
CID 110059078
N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
CID 110060448
N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 110053516
N-[2-(furan-2-yl)ethyl]-2-(oxolan-2-yl)-N'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 110059075
2-[1-[N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)carbamimidoyl]piperidin-3-yl]acetamide
CID 110058164
N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 110060208
N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-yl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110055448
N-[2-(furan-2-yl)ethyl]-4-(oxolan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 110057366
N-[2-(furan-2-yl)ethyl]-3-(pyrrolidin-1-ylmethyl)-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056217
N-[2-(furan-2-yl)ethyl]-3-(1-hydroxyethyl)-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110061541
N-[2-(furan-2-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111747916
N-[2-(furan-2-yl)ethyl]-2-(oxolan-2-yl)-N'-(oxolan-3-ylmethyl)morpholine-4-carboximidamide
CID 110059054

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide (CID 110060472) is N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide is c1coc(CCN/C(=N\CCc2cccs2)N2CCC3OCCCC3C2)c1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide?
The InChIKey is XTOLVXUJXBIZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-4-17-16-24(12-9-20(17)26-14-1)21(22-10-7-18-5-2-13-25-18)23-11-8-19-6-3-15-27-19/h2-3,5-6,13,15,17,20H,1,4,7-12,14,16H2,(H,22,23).
What are the key properties of N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide?
N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide has a molecular weight of 387.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide is sourced from PubChem (CID 110060472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).