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

C14H22F3N5S — CID 109376569

IUPACN'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C)s1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H22F3N5S/c1-10-8-19-12(23-10)9-20-13(18-3)22-6-4-21(5-7-22)11(2)14(15,16)17/h8,11H,4-7,9H2,1-3H3,(H,18,20)
InChIKeyKKKFZTVWWTYSEG-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.10
Rot. Bonds3

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

N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376569) has the molecular formula C14H22F3N5S and a molecular weight of 349.43 g/mol. Its IUPAC name is N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376569
Molecular FormulaC14H22F3N5S
Molecular Weight349.43 g/mol
Exact Mass349.15
IUPAC NameN'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C)s1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H22F3N5S/c1-10-8-19-12(23-10)9-20-13(18-3)22-6-4-21(5-7-22)11(2)14(15,16)17/h8,11H,4-7,9H2,1-3H3,(H,18,20)
InChIKeyKKKFZTVWWTYSEG-UHFFFAOYSA-N
XLogP2.10
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.10
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-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376569) is N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCc1ncc(C)s1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is KKKFZTVWWTYSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5S/c1-10-8-19-12(23-10)9-20-13(18-3)22-6-4-21(5-7-22)11(2)14(15,16)17/h8,11H,4-7,9H2,1-3H3,(H,18,20).
What are the key properties of N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 349.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).