2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C18H19F3N4O2S — CID 16662411

IUPAC2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(C#Cc2cnc(N3CCCCC3C)nc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N4S.C2HF3O2/c1-12-5-3-4-8-20(12)16-17-9-14(10-18-16)6-7-15-11-21-13(2)19-15;3-2(4,5)1(6)7/h9-12H,3-5,8H2,1-2H3;(H,6,7)
InChIKeyKGRJMBKCRFBNSS-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.65
Rot. Bonds1

About 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 16662411) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID16662411
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(C#Cc2cnc(N3CCCCC3C)nc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N4S.C2HF3O2/c1-12-5-3-4-8-20(12)16-17-9-14(10-18-16)6-7-15-11-21-13(2)19-15;3-2(4,5)1(6)7/h9-12H,3-5,8H2,1-2H3;(H,6,7)
InChIKeyKGRJMBKCRFBNSS-UHFFFAOYSA-N
XLogP3.65
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 16662411) is 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(C#Cc2cnc(N3CCCCC3C)nc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is KGRJMBKCRFBNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S.C2HF3O2/c1-12-5-3-4-8-20(12)16-17-9-14(10-18-16)6-7-15-11-21-13(2)19-15;3-2(4,5)1(6)7/h9-12H,3-5,8H2,1-2H3;(H,6,7).
What are the key properties of 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 412.44 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16662411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).