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

C16H26F3N5S — CID 109377203

IUPACN-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ncc(C)s1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H26F3N5S/c1-4-20-15(21-6-5-14-22-11-12(2)25-14)24-9-7-23(8-10-24)13(3)16(17,18)19/h11,13H,4-10H2,1-3H3,(H,20,21)
InChIKeyKVVHWFUSYYKWJB-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.53
Rot. Bonds5

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

N-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377203) has the molecular formula C16H26F3N5S and a molecular weight of 377.48 g/mol. Its IUPAC name is N-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377203
Molecular FormulaC16H26F3N5S
Molecular Weight377.48 g/mol
Exact Mass377.19
IUPAC NameN-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ncc(C)s1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H26F3N5S/c1-4-20-15(21-6-5-14-22-11-12(2)25-14)24-9-7-23(8-10-24)13(3)16(17,18)19/h11,13H,4-10H2,1-3H3,(H,20,21)
InChIKeyKVVHWFUSYYKWJB-UHFFFAOYSA-N
XLogP2.53
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.53
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-ethyl-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-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377203) is N-ethyl-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-ethyl-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-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCc1ncc(C)s1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is KVVHWFUSYYKWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5S/c1-4-20-15(21-6-5-14-22-11-12(2)25-14)24-9-7-23(8-10-24)13(3)16(17,18)19/h11,13H,4-10H2,1-3H3,(H,20,21).
What are the key properties of N-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-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 377.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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 109377203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).