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

C20H23FN4OS — CID 50803651

IUPAC2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIInChI=1S/C20H23FN4OS/c1-24(12-14-7-9-16(21)10-8-14)13-17-11-18(26)25-20(22-17)27-19(23-25)15-5-3-2-4-6-15/h7-11,15H,2-6,12-13H2,1H3
InChIKeyBBXDVJWOHLVOKD-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.97
Rot. Bonds5

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

2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803651) has the molecular formula C20H23FN4OS and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803651
Molecular FormulaC20H23FN4OS
Molecular Weight386.50 g/mol
Exact Mass386.16
IUPAC Name2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIInChI=1S/C20H23FN4OS/c1-24(12-14-7-9-16(21)10-8-14)13-17-11-18(26)25-20(22-17)27-19(23-25)15-5-3-2-4-6-15/h7-11,15H,2-6,12-13H2,1H3
InChIKeyBBXDVJWOHLVOKD-UHFFFAOYSA-N
XLogP3.97
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803651) is 2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C3CCCCC3)sc2n1.
What is the InChIKey of 2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BBXDVJWOHLVOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS/c1-24(12-14-7-9-16(21)10-8-14)13-17-11-18(26)25-20(22-17)27-19(23-25)15-5-3-2-4-6-15/h7-11,15H,2-6,12-13H2,1H3.
What are the key properties of 2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 386.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).