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

C18H18FN5O2S — CID 20892948

IUPACN-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cccc(F)c4)CC3)sc2n1
InChIInChI=1S/C18H18FN5O2S/c1-11-9-15(25)24-17(20-11)27-18(22-24)23-7-5-12(6-8-23)16(26)21-14-4-2-3-13(19)10-14/h2-4,9-10,12H,5-8H2,1H3,(H,21,26)
InChIKeyQZUUKHDEUCSHGS-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.45
Rot. Bonds3

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

N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20892948) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID20892948
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC NameN-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cccc(F)c4)CC3)sc2n1
InChIInChI=1S/C18H18FN5O2S/c1-11-9-15(25)24-17(20-11)27-18(22-24)23-7-5-12(6-8-23)16(26)21-14-4-2-3-13(19)10-14/h2-4,9-10,12H,5-8H2,1H3,(H,21,26)
InChIKeyQZUUKHDEUCSHGS-UHFFFAOYSA-N
XLogP2.45
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20892948) is N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4cccc(F)c4)CC3)sc2n1.
What is the InChIKey of N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is QZUUKHDEUCSHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-11-9-15(25)24-17(20-11)27-18(22-24)23-7-5-12(6-8-23)16(26)21-14-4-2-3-13(19)10-14/h2-4,9-10,12H,5-8H2,1H3,(H,21,26).
What are the key properties of N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20892948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).