N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide

C19H28N6S — CID 111219451

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H28N6S/c1-19(2,3)17-23-15(14-26-17)13-22-18(20-4)25-11-9-24(10-12-25)16-7-5-6-8-21-16/h5-8,14H,9-13H2,1-4H3,(H,20,22)
InChIKeyXKRLGFBQYVYWKG-UHFFFAOYSA-N
MW372.54 g/mol
LogP2.73
Rot. Bonds3

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111219451) has the molecular formula C19H28N6S and a molecular weight of 372.54 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111219451
Molecular FormulaC19H28N6S
Molecular Weight372.54 g/mol
Exact Mass372.21
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H28N6S/c1-19(2,3)17-23-15(14-26-17)13-22-18(20-4)25-11-9-24(10-12-25)16-7-5-6-8-21-16/h5-8,14H,9-13H2,1-4H3,(H,20,22)
InChIKeyXKRLGFBQYVYWKG-UHFFFAOYSA-N
XLogP2.73
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.73
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-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219059
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119154696
N'-methyl-N-(2-methyl-2-phenylpropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221228
N'-methyl-N-[(2-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219180
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219608
N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221143
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220677
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111219776

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111219451) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCc1csc(C(C)(C)C)n1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is XKRLGFBQYVYWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6S/c1-19(2,3)17-23-15(14-26-17)13-22-18(20-4)25-11-9-24(10-12-25)16-7-5-6-8-21-16/h5-8,14H,9-13H2,1-4H3,(H,20,22).
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 372.54 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111219451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).