N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C19H27N5S — CID 111101303

IUPACN'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCc1ccc(C(C)(C)C/N=C(\N)N2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C19H27N5S/c1-15-4-6-16(7-5-15)19(2,3)14-22-17(20)23-9-11-24(12-10-23)18-21-8-13-25-18/h4-8,13H,9-12,14H2,1-3H3,(H2,20,22)
InChIKeyZRCQVNAHSXYRBP-UHFFFAOYSA-N
MW357.53 g/mol
LogP2.87
Rot. Bonds4

About N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111101303) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111101303
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC NameN'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCc1ccc(C(C)(C)C/N=C(\N)N2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C19H27N5S/c1-15-4-6-16(7-5-15)19(2,3)14-22-17(20)23-9-11-24(12-10-23)18-21-8-13-25-18/h4-8,13H,9-12,14H2,1-3H3,(H2,20,22)
InChIKeyZRCQVNAHSXYRBP-UHFFFAOYSA-N
XLogP2.87
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 52.87
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'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111101386
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-[2-(dimethylamino)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111028763
N'-(2-methoxy-2-methylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111814741
N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111085992
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111757959
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111757958
N'-[2-(4-methyl-1,3-thiazol-2-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 110032546
4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111027405

Frequently Asked Questions

What is the IUPAC name of N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111101303) is N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is Cc1ccc(C(C)(C)C/N=C(\N)N2CCN(c3nccs3)CC2)cc1.
What is the InChIKey of N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is ZRCQVNAHSXYRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S/c1-15-4-6-16(7-5-15)19(2,3)14-22-17(20)23-9-11-24(12-10-23)18-21-8-13-25-18/h4-8,13H,9-12,14H2,1-3H3,(H2,20,22).
What are the key properties of N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 357.53 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111101303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).