2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H21FN6O2S — CID 20893169

IUPAC2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N(C)CC(=O)N3CCN(c4ccccc4F)CC3)sc2n1
InChIInChI=1S/C19H21FN6O2S/c1-13-11-16(27)26-18(21-13)29-19(22-26)23(2)12-17(28)25-9-7-24(8-10-25)15-6-4-3-5-14(15)20/h3-6,11H,7-10,12H2,1-2H3
InChIKeyUDHSPSQRNOHCOK-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.38
Rot. Bonds4

About 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20893169) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20893169
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N(C)CC(=O)N3CCN(c4ccccc4F)CC3)sc2n1
InChIInChI=1S/C19H21FN6O2S/c1-13-11-16(27)26-18(21-13)29-19(22-26)23(2)12-17(28)25-9-7-24(8-10-25)15-6-4-3-5-14(15)20/h3-6,11H,7-10,12H2,1-2H3
InChIKeyUDHSPSQRNOHCOK-UHFFFAOYSA-N
XLogP1.38
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20893169) is 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(N(C)CC(=O)N3CCN(c4ccccc4F)CC3)sc2n1.
What is the InChIKey of 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UDHSPSQRNOHCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-13-11-16(27)26-18(21-13)29-19(22-26)23(2)12-17(28)25-9-7-24(8-10-25)15-6-4-3-5-14(15)20/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 416.48 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20893169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).