methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

C19H23F3N4O3S — CID 44776874

IUPACmethyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)NC(C)C)CC3)nc12
InChIInChI=1S/C19H23F3N4O3S/c1-11(2)23-15(27)9-25-4-6-26(7-5-25)14-8-13(19(20,21)22)17-16(24-14)12(10-30-17)18(28)29-3/h8,10-11H,4-7,9H2,1-3H3,(H,23,27)
InChIKeyQTTHFKIGTQTEQT-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.75
Rot. Bonds5

About methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 44776874) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
PubChem CID44776874
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Namemethyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)NC(C)C)CC3)nc12
InChIInChI=1S/C19H23F3N4O3S/c1-11(2)23-15(27)9-25-4-6-26(7-5-25)14-8-13(19(20,21)22)17-16(24-14)12(10-30-17)18(28)29-3/h8,10-11H,4-7,9H2,1-3H3,(H,23,27)
InChIKeyQTTHFKIGTQTEQT-UHFFFAOYSA-N
XLogP2.75
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (CID 44776874) is methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)NC(C)C)CC3)nc12.
What is the InChIKey of methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is QTTHFKIGTQTEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-11(2)23-15(27)9-25-4-6-26(7-5-25)14-8-13(19(20,21)22)17-16(24-14)12(10-30-17)18(28)29-3/h8,10-11H,4-7,9H2,1-3H3,(H,23,27).
What are the key properties of methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 44776874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).