N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide

C23H33N5O2S — CID 110060208

IUPACN-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
SMILESCN1CCCC1C(=O)N1CCN(/C(=N/CCc2cccs2)NCCc2ccco2)CC1
InChIInChI=1S/C23H33N5O2S/c1-26-12-2-7-21(26)22(29)27-13-15-28(16-14-27)23(24-10-8-19-5-3-17-30-19)25-11-9-20-6-4-18-31-20/h3-6,17-18,21H,2,7-16H2,1H3,(H,24,25)
InChIKeyXHIZXBJECGTOCC-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.31
Rot. Bonds7

About N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide

N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide (PubChem CID 110060208) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
PubChem CID110060208
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC NameN-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
SMILESCN1CCCC1C(=O)N1CCN(/C(=N/CCc2cccs2)NCCc2ccco2)CC1
InChIInChI=1S/C23H33N5O2S/c1-26-12-2-7-21(26)22(29)27-13-15-28(16-14-27)23(24-10-8-19-5-3-17-30-19)25-11-9-20-6-4-18-31-20/h3-6,17-18,21H,2,7-16H2,1H3,(H,24,25)
InChIKeyXHIZXBJECGTOCC-UHFFFAOYSA-N
XLogP2.31
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-(oxolane-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 110053516
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]-2-(oxolan-2-yl)-N'-(2-thiophen-2-ylethyl)morpholine-4-carboximidamide
CID 110059078
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
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]-3-(pyrrolidin-1-ylmethyl)-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056217
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'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 110059075
N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367602
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301967
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]-4-(oxolan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 110057366

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide (CID 110060208) is N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide is CN1CCCC1C(=O)N1CCN(/C(=N/CCc2cccs2)NCCc2ccco2)CC1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The InChIKey is XHIZXBJECGTOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-26-12-2-7-21(26)22(29)27-13-15-28(16-14-27)23(24-10-8-19-5-3-17-30-19)25-11-9-20-6-4-18-31-20/h3-6,17-18,21H,2,7-16H2,1H3,(H,24,25).
What are the key properties of N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide has a molecular weight of 443.62 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-4-(1-methylpyrrolidine-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 110060208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).