N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H26F3N5S — CID 109376793

IUPACN'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H26F3N5S/c1-5-20-15(21-10-14-22-11(2)12(3)25-14)24-8-6-23(7-9-24)13(4)16(17,18)19/h13H,5-10H2,1-4H3,(H,20,21)
InChIKeySALDRQJUNPAKHW-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.79
Rot. Bonds4

About N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376793) has the molecular formula C16H26F3N5S and a molecular weight of 377.48 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376793
Molecular FormulaC16H26F3N5S
Molecular Weight377.48 g/mol
Exact Mass377.19
IUPAC NameN'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H26F3N5S/c1-5-20-15(21-10-14-22-11(2)12(3)25-14)24-8-6-23(7-9-24)13(4)16(17,18)19/h13H,5-10H2,1-4H3,(H,20,21)
InChIKeySALDRQJUNPAKHW-UHFFFAOYSA-N
XLogP2.79
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.79
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-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378335
N-ethyl-N'-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376275
N-ethyl-N'-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377293
N-ethyl-N'-(1H-pyrazol-5-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379113
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379139
N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489462
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379124
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376406
N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377608
N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378824
methyl N-[4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]carbamate
CID 109377765
N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377687

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376793) is N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\Cc1nc(C)c(C)s1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is SALDRQJUNPAKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5S/c1-5-20-15(21-10-14-22-11(2)12(3)25-14)24-8-6-23(7-9-24)13(4)16(17,18)19/h13H,5-10H2,1-4H3,(H,20,21).
What are the key properties of N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 377.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).