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

C20H21F2N5O2S — CID 20893360

IUPACN-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cc(F)ccc4F)CC3)sc2n1
InChIInChI=1S/C20H21F2N5O2S/c1-2-3-14-11-17(28)27-19(23-14)30-20(25-27)26-8-6-12(7-9-26)18(29)24-16-10-13(21)4-5-15(16)22/h4-5,10-12H,2-3,6-9H2,1H3,(H,24,29)
InChIKeyNIQWZQJJSUROIG-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.24
Rot. Bonds5

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

N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20893360) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID20893360
Molecular FormulaC20H21F2N5O2S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC NameN-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cc(F)ccc4F)CC3)sc2n1
InChIInChI=1S/C20H21F2N5O2S/c1-2-3-14-11-17(28)27-19(23-14)30-20(25-27)26-8-6-12(7-9-26)18(29)24-16-10-13(21)4-5-15(16)22/h4-5,10-12H,2-3,6-9H2,1H3,(H,24,29)
InChIKeyNIQWZQJJSUROIG-UHFFFAOYSA-N
XLogP3.24
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20893360) is N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is CCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cc(F)ccc4F)CC3)sc2n1.
What is the InChIKey of N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is NIQWZQJJSUROIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c1-2-3-14-11-17(28)27-19(23-14)30-20(25-27)26-8-6-12(7-9-26)18(29)24-16-10-13(21)4-5-15(16)22/h4-5,10-12H,2-3,6-9H2,1H3,(H,24,29).
What are the key properties of N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20893360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).