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

C17H23N5OS — CID 111749106

IUPACN'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1nc(C)no1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C17H23N5OS/c1-13-20-16(23-21-13)10-19-17(18-2)22-9-8-14(11-22)12-24-15-6-4-3-5-7-15/h3-7,14H,8-12H2,1-2H3,(H,18,19)
InChIKeyDGOBIISWVOKRMU-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.57
Rot. Bonds5

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

N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111749106) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111749106
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC NameN'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1nc(C)no1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C17H23N5OS/c1-13-20-16(23-21-13)10-19-17(18-2)22-9-8-14(11-22)12-24-15-6-4-3-5-7-15/h3-7,14H,8-12H2,1-2H3,(H,18,19)
InChIKeyDGOBIISWVOKRMU-UHFFFAOYSA-N
XLogP2.57
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.57
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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145436
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749628
N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145438
N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145426
N-(furan-2-ylmethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748677
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N'-methyl-3-(phenylsulfanylmethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111748814
N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749151
N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 110962137

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111749106) is N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is C/N=C(\NCc1nc(C)no1)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is DGOBIISWVOKRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-20-16(23-21-13)10-19-17(18-2)22-9-8-14(11-22)12-24-15-6-4-3-5-7-15/h3-7,14H,8-12H2,1-2H3,(H,18,19).
What are the key properties of N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 345.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111749106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).