N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C25H32N6S — CID 111743069

IUPACN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(c1ccccc1)N1CCc2sccc2C1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C25H32N6S/c1-26-25(31-11-8-20(17-31)22-14-28-29(2)16-22)27-15-23(19-6-4-3-5-7-19)30-12-9-24-21(18-30)10-13-32-24/h3-7,10,13-14,16,20,23H,8-9,11-12,15,17-18H2,1-2H3,(H,26,27)
InChIKeyFSDNXIBXTGEKEG-UHFFFAOYSA-N
MW448.64 g/mol
LogP3.65
Rot. Bonds5

About N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111743069) has the molecular formula C25H32N6S and a molecular weight of 448.64 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111743069
Molecular FormulaC25H32N6S
Molecular Weight448.64 g/mol
Exact Mass448.24
IUPAC NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(c1ccccc1)N1CCc2sccc2C1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C25H32N6S/c1-26-25(31-11-8-20(17-31)22-14-28-29(2)16-22)27-15-23(19-6-4-3-5-7-19)30-12-9-24-21(18-30)10-13-32-24/h3-7,10,13-14,16,20,23H,8-9,11-12,15,17-18H2,1-2H3,(H,26,27)
InChIKeyFSDNXIBXTGEKEG-UHFFFAOYSA-N
XLogP3.65
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.65
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-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741096
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740527
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742267
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125925
N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742992
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2,3-dimethylguanidine
CID 47092705
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743091
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111742300
N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742338
N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742735
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111743069) is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCC(c1ccccc1)N1CCc2sccc2C1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is FSDNXIBXTGEKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6S/c1-26-25(31-11-8-20(17-31)22-14-28-29(2)16-22)27-15-23(19-6-4-3-5-7-19)30-12-9-24-21(18-30)10-13-32-24/h3-7,10,13-14,16,20,23H,8-9,11-12,15,17-18H2,1-2H3,(H,26,27).
What are the key properties of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 448.64 g/mol, XLogP of 3.65, 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)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).