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

C22H28N4O2S — CID 111732215

IUPACN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(=O)N1CCc2sccc2C1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C22H28N4O2S/c1-23-22(24-13-21(27)25-11-8-20-18(15-25)9-12-29-20)26-10-7-17(14-26)16-3-5-19(28-2)6-4-16/h3-6,9,12,17H,7-8,10-11,13-15H2,1-2H3,(H,23,24)
InChIKeyPAIUOKLYIDYRET-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.71
Rot. Bonds4

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

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111732215) has the molecular formula C22H28N4O2S 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]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111732215
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(=O)N1CCc2sccc2C1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C22H28N4O2S/c1-23-22(24-13-21(27)25-11-8-20-18(15-25)9-12-29-20)26-10-7-17(14-26)16-3-5-19(28-2)6-4-16/h3-6,9,12,17H,7-8,10-11,13-15H2,1-2H3,(H,23,24)
InChIKeyPAIUOKLYIDYRET-UHFFFAOYSA-N
XLogP2.71
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.71
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732212
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111731081
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731813
N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111731583
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744223
3-(4-methoxyphenyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]pyrrolidine-1-carboximidamide
CID 111731433
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111181981
methyl 5-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111732242
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111732151
N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111732059

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111732215) is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCC(=O)N1CCc2sccc2C1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is PAIUOKLYIDYRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-23-22(24-13-21(27)25-11-8-20-18(15-25)9-12-29-20)26-10-7-17(14-26)16-3-5-19(28-2)6-4-16/h3-6,9,12,17H,7-8,10-11,13-15H2,1-2H3,(H,23,24).
What are the key properties of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 412.56 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111732215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).