3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide

C17H21FN4S — CID 119143612

IUPAC3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1nccs1)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN4S/c1-19-17(21-11-16-20-7-9-23-16)22-8-6-14(12-22)10-13-2-4-15(18)5-3-13/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,19,21)
InChIKeyDASAMLLWMVYXGT-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.92
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide

3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 119143612) has the molecular formula C17H21FN4S and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID119143612
Molecular FormulaC17H21FN4S
Molecular Weight332.45 g/mol
Exact Mass332.15
IUPAC Name3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1nccs1)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN4S/c1-19-17(21-11-16-20-7-9-23-16)22-8-6-14(12-22)10-13-2-4-15(18)5-3-13/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,19,21)
InChIKeyDASAMLLWMVYXGT-UHFFFAOYSA-N
XLogP2.92
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119143672
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143609
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143616
3-[(4-fluorophenyl)methyl]-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143644
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
3-benzyl-N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724713
4-(2-fluorophenyl)-N'-methyl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119130141
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737462
3-benzyl-N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111724887
3-benzyl-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724700
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
N'-methyl-4-pyrimidin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119130747

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide (CID 119143612) is 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide is C/N=C(\NCc1nccs1)N1CCC(Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is DASAMLLWMVYXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4S/c1-19-17(21-11-16-20-7-9-23-16)22-8-6-14(12-22)10-13-2-4-15(18)5-3-13/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,19,21).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide?
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 332.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119143612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).