acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine

C18H24F3N5OS — CID 153344090

IUPACacetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESCC=O.CNc1ncc(CN2CCCC(Cc3cncc(C(F)(F)F)n3)C2)s1
InChIInChI=1S/C16H20F3N5S.C2H4O/c1-20-15-22-7-13(25-15)10-24-4-2-3-11(9-24)5-12-6-21-8-14(23-12)16(17,18)19;1-2-3/h6-8,11H,2-5,9-10H2,1H3,(H,20,22);2H,1H3
InChIKeyIPQDDAJOCKYLMB-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.65
Rot. Bonds5

About acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine

acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 153344090) has the molecular formula C18H24F3N5OS and a molecular weight of 415.49 g/mol. Its IUPAC name is acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Nameacetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine
PubChem CID153344090
Molecular FormulaC18H24F3N5OS
Molecular Weight415.49 g/mol
Exact Mass415.17
IUPAC Nameacetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESCC=O.CNc1ncc(CN2CCCC(Cc3cncc(C(F)(F)F)n3)C2)s1
InChIInChI=1S/C16H20F3N5S.C2H4O/c1-20-15-22-7-13(25-15)10-24-4-2-3-11(9-24)5-12-6-21-8-14(23-12)16(17,18)19;1-2-3/h6-8,11H,2-5,9-10H2,1H3,(H,20,22);2H,1H3
InChIKeyIPQDDAJOCKYLMB-UHFFFAOYSA-N
XLogP3.65
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine (CID 153344090) is acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine is CC=O.CNc1ncc(CN2CCCC(Cc3cncc(C(F)(F)F)n3)C2)s1.
What is the InChIKey of acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is IPQDDAJOCKYLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5S.C2H4O/c1-20-15-22-7-13(25-15)10-24-4-2-3-11(9-24)5-12-6-21-8-14(23-12)16(17,18)19;1-2-3/h6-8,11H,2-5,9-10H2,1H3,(H,20,22);2H,1H3.
What are the key properties of acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine?
acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 415.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-methyl-5-[[3-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 153344090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).