N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C16H25N7S — CID 111026985

IUPACN'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCc1cc(C)n(CCC/N=C(\N)N2CCN(c3nccs3)CC2)n1
InChIInChI=1S/C16H25N7S/c1-13-12-14(2)23(20-13)6-3-4-18-15(17)21-7-9-22(10-8-21)16-19-5-11-24-16/h5,11-12H,3-4,6-10H2,1-2H3,(H2,17,18)
InChIKeyHXONYSADEXNYTN-UHFFFAOYSA-N
MW347.49 g/mol
LogP1.48
Rot. Bonds5

About N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111026985) has the molecular formula C16H25N7S and a molecular weight of 347.49 g/mol. Its IUPAC name is N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111026985
Molecular FormulaC16H25N7S
Molecular Weight347.49 g/mol
Exact Mass347.19
IUPAC NameN'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCc1cc(C)n(CCC/N=C(\N)N2CCN(c3nccs3)CC2)n1
InChIInChI=1S/C16H25N7S/c1-13-12-14(2)23(20-13)6-3-4-18-15(17)21-7-9-22(10-8-21)16-19-5-11-24-16/h5,11-12H,3-4,6-10H2,1-2H3,(H2,17,18)
InChIKeyHXONYSADEXNYTN-UHFFFAOYSA-N
XLogP1.48
TPSA75.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816554
N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
N'-(5-methylhexyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111813196
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylpiperidine-1-carboximidamide
CID 110919594
N'-(3-propan-2-yloxypropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111026160
N'-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023136
methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111086175
N'-[2-(2-methylpyrazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 110050271
N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111098540
N'-(2-imidazol-1-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111030810

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111026985) is N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is Cc1cc(C)n(CCC/N=C(\N)N2CCN(c3nccs3)CC2)n1.
What is the InChIKey of N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is HXONYSADEXNYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7S/c1-13-12-14(2)23(20-13)6-3-4-18-15(17)21-7-9-22(10-8-21)16-19-5-11-24-16/h5,11-12H,3-4,6-10H2,1-2H3,(H2,17,18).
What are the key properties of N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 347.49 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111026985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).