N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide

C21H28N6OS — CID 111220711

IUPACN'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H28N6OS/c1-2-22-21(26-12-10-25(11-13-26)19-5-3-4-8-23-19)24-15-20(28)27-9-6-18-17(16-27)7-14-29-18/h3-5,7-8,14H,2,6,9-13,15-16H2,1H3,(H,22,24)
InChIKeyDORWKTSPVJDJJY-UHFFFAOYSA-N
MW412.56 g/mol
LogP1.82
Rot. Bonds4

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

N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111220711) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111220711
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC NameN'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H28N6OS/c1-2-22-21(26-12-10-25(11-13-26)19-5-3-4-8-23-19)24-15-20(28)27-9-6-18-17(16-27)7-14-29-18/h3-5,7-8,14H,2,6,9-13,15-16H2,1H3,(H,22,24)
InChIKeyDORWKTSPVJDJJY-UHFFFAOYSA-N
XLogP1.82
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 51.82
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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947309
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193380
2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111219921
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487509
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110982205
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527215
2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111219525
1-cyclopentyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
CID 110991915
3-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-2,2-dimethylpropanamide
CID 111220489
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002206
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
1-butyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine
CID 111158625

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111220711) is N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC(=O)N1CCc2sccc2C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is DORWKTSPVJDJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-2-22-21(26-12-10-25(11-13-26)19-5-3-4-8-23-19)24-15-20(28)27-9-6-18-17(16-27)7-14-29-18/h3-5,7-8,14H,2,6,9-13,15-16H2,1H3,(H,22,24).
What are the key properties of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 412.56 g/mol, XLogP of 1.82, 4 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)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111220711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).