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

C18H14F5N5O2S — CID 24791719

IUPAC1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)CC3)sc2n1
InChIInChI=1S/C18H14F5N5O2S/c1-7-6-9(29)28-17(24-7)31-18(26-28)27-4-2-8(3-5-27)16(30)25-15-13(22)11(20)10(19)12(21)14(15)23/h6,8H,2-5H2,1H3,(H,25,30)
InChIKeyJOEXDXUCWHKJKP-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.01
Rot. Bonds3

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

1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide (PubChem CID 24791719) has the molecular formula C18H14F5N5O2S and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide
PubChem CID24791719
Molecular FormulaC18H14F5N5O2S
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)CC3)sc2n1
InChIInChI=1S/C18H14F5N5O2S/c1-7-6-9(29)28-17(24-7)31-18(26-28)27-4-2-8(3-5-27)16(30)25-15-13(22)11(20)10(19)12(21)14(15)23/h6,8H,2-5H2,1H3,(H,25,30)
InChIKeyJOEXDXUCWHKJKP-UHFFFAOYSA-N
XLogP3.01
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.01
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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Related Compounds

N-(2-ethyl-6-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 16012102
N-[(4-Fluorophenyl)methyl]-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 16012124
N-[(2-fluorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 16012132
7-Methyl-2-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20892934
1-(5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(pentafluorophenyl)piperidine-4-carboxamide
CID 24793680
N-(2,6-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 16012070
N-(4-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 16012090
N-(4-bromo-2-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 16012092
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 16012098
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 16012126
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 16012130
N-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 16012088

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-5-oxo-[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-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide (CID 24791719) is 1-(7-methyl-5-oxo-[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-(7-methyl-5-oxo-[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-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide is Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)CC3)sc2n1.
What is the InChIKey of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide?
The InChIKey is JOEXDXUCWHKJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N5O2S/c1-7-6-9(29)28-17(24-7)31-18(26-28)27-4-2-8(3-5-27)16(30)25-15-13(22)11(20)10(19)12(21)14(15)23/h6,8H,2-5H2,1H3,(H,25,30).
What are the key properties of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide?
1-(7-methyl-5-oxo-[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 459.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-5-oxo-[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 24791719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).