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

C21H19F3N4O3S — CID 2809149

IUPACmethyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(=O)Nc4ccccc4)CC3)nc12
InChIInChI=1S/C21H19F3N4O3S/c1-31-19(29)14-12-32-18-15(21(22,23)24)11-16(26-17(14)18)27-7-9-28(10-8-27)20(30)25-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,25,30)
InChIKeyCVCPEEQDIWFESJ-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.46
Rot. Bonds3

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

methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 2809149) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
PubChem CID2809149
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Namemethyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(=O)Nc4ccccc4)CC3)nc12
InChIInChI=1S/C21H19F3N4O3S/c1-31-19(29)14-12-32-18-15(21(22,23)24)11-16(26-17(14)18)27-7-9-28(10-8-27)20(30)25-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,25,30)
InChIKeyCVCPEEQDIWFESJ-UHFFFAOYSA-N
XLogP4.46
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (CID 2809149) is methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(=O)Nc4ccccc4)CC3)nc12.
What is the InChIKey of methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is CVCPEEQDIWFESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-31-19(29)14-12-32-18-15(21(22,23)24)11-16(26-17(14)18)27-7-9-28(10-8-27)20(30)25-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,25,30).
What are the key properties of methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 464.47 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(phenylcarbamoyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 2809149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).