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

C21H31N5S — CID 111546887

IUPACN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCc1nc(C(C)(C)C)cs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H31N5S/c1-21(2,3)18-16-27-19(24-18)10-11-23-20(22-4)26-14-12-25(13-15-26)17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3,(H,22,23)
InChIKeyVGANGXQKMKJNHU-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.38
Rot. Bonds4

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

N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide (PubChem CID 111546887) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
PubChem CID111546887
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC NameN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCc1nc(C(C)(C)C)cs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H31N5S/c1-21(2,3)18-16-27-19(24-18)10-11-23-20(22-4)26-14-12-25(13-15-26)17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3,(H,22,23)
InChIKeyVGANGXQKMKJNHU-UHFFFAOYSA-N
XLogP3.38
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.38
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

3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110648650
N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111478527
N'-methyl-4-phenyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111546845
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-phenylpiperazine-1-carboximidamide
CID 110961665
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545883
tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 110962149
N-(2-methoxyethyl)-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961380
N'-methyl-4-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962058
4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111291252
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219059
N'-methyl-4-phenyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 110962115
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961518

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide (CID 111546887) is N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide is C/N=C(\NCCc1nc(C(C)(C)C)cs1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The InChIKey is VGANGXQKMKJNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-21(2,3)18-16-27-19(24-18)10-11-23-20(22-4)26-14-12-25(13-15-26)17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3,(H,22,23).
What are the key properties of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide has a molecular weight of 385.58 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 111546887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).