N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide

C22H31N5O2S — CID 111167047

IUPACN'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)N1CCc2sccc2C1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H31N5O2S/c1-3-23-22(24-15-17(2)27-8-6-20-18(16-27)7-14-30-20)26-11-9-25(10-12-26)21(28)19-5-4-13-29-19/h4-5,7,13-14,17H,3,6,8-12,15-16H2,1-2H3,(H,23,24)
InChIKeyXUIUPQIGAIVPPH-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.51
Rot. Bonds5

About N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide

N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111167047) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111167047
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)N1CCc2sccc2C1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H31N5O2S/c1-3-23-22(24-15-17(2)27-8-6-20-18(16-27)7-14-30-20)26-11-9-25(10-12-26)21(28)19-5-4-13-29-19/h4-5,7,13-14,17H,3,6,8-12,15-16H2,1-2H3,(H,23,24)
InChIKeyXUIUPQIGAIVPPH-UHFFFAOYSA-N
XLogP2.51
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.51
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-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205039
(3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550333
N-ethyl-4-(furan-2-carbonyl)-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111168438
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 119130504
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168221
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168585
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111745714
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110944065
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide (CID 111167047) is N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CC(C)N1CCc2sccc2C1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is XUIUPQIGAIVPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-3-23-22(24-15-17(2)27-8-6-20-18(16-27)7-14-30-20)26-11-9-25(10-12-26)21(28)19-5-4-13-29-19/h4-5,7,13-14,17H,3,6,8-12,15-16H2,1-2H3,(H,23,24).
What are the key properties of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 429.59 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111167047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).