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

C19H26N4OS — CID 119145436

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1c(C)noc1C)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C19H26N4OS/c1-14-18(15(2)24-22-14)11-21-19(20-3)23-10-9-16(12-23)13-25-17-7-5-4-6-8-17/h4-8,16H,9-13H2,1-3H3,(H,20,21)
InChIKeyUNIVIHKYNMXXLS-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.48
Rot. Bonds5

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

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 119145436) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID119145436
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1c(C)noc1C)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C19H26N4OS/c1-14-18(15(2)24-22-14)11-21-19(20-3)23-10-9-16(12-23)13-25-17-7-5-4-6-8-17/h4-8,16H,9-13H2,1-3H3,(H,20,21)
InChIKeyUNIVIHKYNMXXLS-UHFFFAOYSA-N
XLogP3.48
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.48
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'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749106
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-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749165
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,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-3-(phenylsulfanylmethyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748964
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748799

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 119145436) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is C/N=C(\NCc1c(C)noc1C)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is UNIVIHKYNMXXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-14-18(15(2)24-22-14)11-21-19(20-3)23-10-9-16(12-23)13-25-17-7-5-4-6-8-17/h4-8,16H,9-13H2,1-3H3,(H,20,21).
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 358.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119145436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).