N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

C20H28N4OS — CID 111748926

IUPACN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C20H28N4OS/c1-4-21-20(22-12-19-23-15(2)16(3)25-19)24-11-10-17(13-24)14-26-18-8-6-5-7-9-18/h5-9,17H,4,10-14H2,1-3H3,(H,21,22)
InChIKeyFLUSKPOQNPTJIY-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.87
Rot. Bonds6

About N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111748926) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111748926
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C20H28N4OS/c1-4-21-20(22-12-19-23-15(2)16(3)25-19)24-11-10-17(13-24)14-26-18-8-6-5-7-9-18/h5-9,17H,4,10-14H2,1-3H3,(H,21,22)
InChIKeyFLUSKPOQNPTJIY-UHFFFAOYSA-N
XLogP3.87
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.87
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

4-benzyl-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152697
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734214
N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749448
4-[[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide
CID 111749086
N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111748894
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749335
2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111749654
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749678
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749204
N-[2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111748737
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946417
N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748726

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111748926) is N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nc(C)c(C)o1)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is FLUSKPOQNPTJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-4-21-20(22-12-19-23-15(2)16(3)25-19)24-11-10-17(13-24)14-26-18-8-6-5-7-9-18/h5-9,17H,4,10-14H2,1-3H3,(H,21,22).
What are the key properties of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 372.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).