N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide

C21H30IN5S — CID 111812637

IUPACN-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.c1ccc(N/C(=N/CCc2csc(N3CCCC3)n2)N2CCCCC2)cc1
InChIInChI=1S/C21H29N5S.HI/c1-3-9-18(10-4-1)23-20(25-13-5-2-6-14-25)22-12-11-19-17-27-21(24-19)26-15-7-8-16-26;/h1,3-4,9-10,17H,2,5-8,11-16H2,(H,22,23);1H
InChIKeyRDGUMDFZWLEMIK-UHFFFAOYSA-N
MW511.48 g/mol
LogP4.86
Rot. Bonds5

About N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide

N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111812637) has the molecular formula C21H30IN5S and a molecular weight of 511.48 g/mol. Its IUPAC name is N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111812637
Molecular FormulaC21H30IN5S
Molecular Weight511.48 g/mol
Exact Mass511.13
IUPAC NameN-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.c1ccc(N/C(=N/CCc2csc(N3CCCC3)n2)N2CCCCC2)cc1
InChIInChI=1S/C21H29N5S.HI/c1-3-9-18(10-4-1)23-20(25-13-5-2-6-14-25)22-12-11-19-17-27-21(24-19)26-15-7-8-16-26;/h1,3-4,9-10,17H,2,5-8,11-16H2,(H,22,23);1H
InChIKeyRDGUMDFZWLEMIK-UHFFFAOYSA-N
XLogP4.86
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 54.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111041325
N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111826119
N-phenyl-N'-(2-pyridin-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111024708
N-phenyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperidine-1-carboximidamide
CID 111820886
N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 111040187
N-phenyl-N'-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]piperidine-1-carboximidamide
CID 119119157
N'-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 119152005
N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111817264
N-phenyl-N'-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111059786
N-phenyl-N'-(1,3-thiazol-2-ylmethyl)piperidine-1-carboximidamide
CID 119119501
N'-[2-(benzenesulfonyl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 119119073
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 111057213

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide (CID 111812637) is N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide is I.c1ccc(N/C(=N/CCc2csc(N3CCCC3)n2)N2CCCCC2)cc1.
What is the InChIKey of N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is RDGUMDFZWLEMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5S.HI/c1-3-9-18(10-4-1)23-20(25-13-5-2-6-14-25)22-12-11-19-17-27-21(24-19)26-15-7-8-16-26;/h1,3-4,9-10,17H,2,5-8,11-16H2,(H,22,23);1H.
What are the key properties of N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide?
N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 511.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111812637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).