N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide

C20H28N4S — CID 111723011

IUPACN'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCc1csc(C(C)C)n1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H28N4S/c1-15(2)19-23-18(14-25-19)9-11-22-20(21-3)24-12-10-17(13-24)16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,21,22)
InChIKeyJPBUHYCCBWIQNV-UHFFFAOYSA-N
MW356.54 g/mol
LogP3.87
Rot. Bonds5

About N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide

N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111723011) has the molecular formula C20H28N4S and a molecular weight of 356.54 g/mol. Its IUPAC name is N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
PubChem CID111723011
Molecular FormulaC20H28N4S
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC NameN'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCc1csc(C(C)C)n1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H28N4S/c1-15(2)19-23-18(14-25-19)9-11-22-20(21-3)24-12-10-17(13-24)16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,21,22)
InChIKeyJPBUHYCCBWIQNV-UHFFFAOYSA-N
XLogP3.87
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.87
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

3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724690
N'-methyl-3-phenyl-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723138
N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144271
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111300397
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723198
4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
CID 95339542
N',3,3-trimethyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111738430
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111910994
N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide
CID 111724285
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749144

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide (CID 111723011) is N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide is C/N=C(\NCCc1csc(C(C)C)n1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is JPBUHYCCBWIQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S/c1-15(2)19-23-18(14-25-19)9-11-22-20(21-3)24-12-10-17(13-24)16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,21,22).
What are the key properties of N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 356.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111723011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).