1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide

C20H18F5N5O2S — CID 24793680

IUPAC1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)CC3)sc2n1
InChIInChI=1S/C20H18F5N5O2S/c1-2-3-10-8-11(31)30-19(26-10)33-20(28-30)29-6-4-9(5-7-29)18(32)27-17-15(24)13(22)12(21)14(23)16(17)25/h8-9H,2-7H2,1H3,(H,27,32)
InChIKeyTXZYZBKICQCWDN-UHFFFAOYSA-N
MW487.45 g/mol
LogP3.65
Rot. Bonds5

About 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide

1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide (PubChem CID 24793680) has the molecular formula C20H18F5N5O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide
PubChem CID24793680
Molecular FormulaC20H18F5N5O2S
Molecular Weight487.45 g/mol
Exact Mass487.11
IUPAC Name1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)CC3)sc2n1
InChIInChI=1S/C20H18F5N5O2S/c1-2-3-10-8-11(31)30-19(26-10)33-20(28-30)29-6-4-9(5-7-29)18(32)27-17-15(24)13(22)12(21)14(23)16(17)25/h8-9H,2-7H2,1H3,(H,27,32)
InChIKeyTXZYZBKICQCWDN-UHFFFAOYSA-N
XLogP3.65
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide (CID 24793680) is 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide is CCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)CC3)sc2n1.
What is the InChIKey of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide?
The InChIKey is TXZYZBKICQCWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O2S/c1-2-3-10-8-11(31)30-19(26-10)33-20(28-30)29-6-4-9(5-7-29)18(32)27-17-15(24)13(22)12(21)14(23)16(17)25/h8-9H,2-7H2,1H3,(H,27,32).
What are the key properties of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide?
1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide has a molecular weight of 487.45 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 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 24793680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).