1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone

C19H19F3N4O2S2 — CID 176571849

IUPAC1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone
SMILESCN1CCC(O)(c2ccc(C(=O)CSc3cc(C(F)(F)F)nc4nccn34)s2)CC1
InChIInChI=1S/C19H19F3N4O2S2/c1-25-7-4-18(28,5-8-25)15-3-2-13(30-15)12(27)11-29-16-10-14(19(20,21)22)24-17-23-6-9-26(16)17/h2-3,6,9-10,28H,4-5,7-8,11H2,1H3
InChIKeySDRIPWHDNBXVGC-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.70
Rot. Bonds5

About 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone

1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone (PubChem CID 176571849) has the molecular formula C19H19F3N4O2S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone
PubChem CID176571849
Molecular FormulaC19H19F3N4O2S2
Molecular Weight456.52 g/mol
Exact Mass456.09
IUPAC Name1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone
SMILESCN1CCC(O)(c2ccc(C(=O)CSc3cc(C(F)(F)F)nc4nccn34)s2)CC1
InChIInChI=1S/C19H19F3N4O2S2/c1-25-7-4-18(28,5-8-25)15-3-2-13(30-15)12(27)11-29-16-10-14(19(20,21)22)24-17-23-6-9-26(16)17/h2-3,6,9-10,28H,4-5,7-8,11H2,1H3
InChIKeySDRIPWHDNBXVGC-UHFFFAOYSA-N
XLogP3.70
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone?
The IUPAC name of 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone (CID 176571849) is 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone?
The canonical SMILES for 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone is CN1CCC(O)(c2ccc(C(=O)CSc3cc(C(F)(F)F)nc4nccn34)s2)CC1.
What is the InChIKey of 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone?
The InChIKey is SDRIPWHDNBXVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S2/c1-25-7-4-18(28,5-8-25)15-3-2-13(30-15)12(27)11-29-16-10-14(19(20,21)22)24-17-23-6-9-26(16)17/h2-3,6,9-10,28H,4-5,7-8,11H2,1H3.
What are the key properties of 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone?
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone has a molecular weight of 456.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone is sourced from PubChem (CID 176571849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).