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

C15H24F3N5S — CID 109378558

IUPACN'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ncc(C)s1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H24F3N5S/c1-11-10-21-13(24-11)4-5-20-14(19-3)23-8-6-22(7-9-23)12(2)15(16,17)18/h10,12H,4-9H2,1-3H3,(H,19,20)
InChIKeyTWUGGLJKIXBUMM-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.14
Rot. Bonds4

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

N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378558) has the molecular formula C15H24F3N5S and a molecular weight of 363.45 g/mol. Its IUPAC name is N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378558
Molecular FormulaC15H24F3N5S
Molecular Weight363.45 g/mol
Exact Mass363.17
IUPAC NameN'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ncc(C)s1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H24F3N5S/c1-11-10-21-13(24-11)4-5-20-14(19-3)23-8-6-22(7-9-23)12(2)15(16,17)18/h10,12H,4-9H2,1-3H3,(H,19,20)
InChIKeyTWUGGLJKIXBUMM-UHFFFAOYSA-N
XLogP2.14
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378558) is N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCc1ncc(C)s1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is TWUGGLJKIXBUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5S/c1-11-10-21-13(24-11)4-5-20-14(19-3)23-8-6-22(7-9-23)12(2)15(16,17)18/h10,12H,4-9H2,1-3H3,(H,19,20).
What are the key properties of N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 363.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).