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

C18H19FN4OS — CID 136526812

IUPAC2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCC(Cc4ccc(F)cc4)C3)sc2n1
InChIInChI=1S/C18H19FN4OS/c1-12-8-17(24)23-18(20-12)25-16(21-23)11-22-7-6-14(10-22)9-13-2-4-15(19)5-3-13/h2-5,8,14H,6-7,9-11H2,1H3
InChIKeySIBSIBPNLJSCQU-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.66
Rot. Bonds4

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

2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 136526812) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID136526812
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Name2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCC(Cc4ccc(F)cc4)C3)sc2n1
InChIInChI=1S/C18H19FN4OS/c1-12-8-17(24)23-18(20-12)25-16(21-23)11-22-7-6-14(10-22)9-13-2-4-15(19)5-3-13/h2-5,8,14H,6-7,9-11H2,1H3
InChIKeySIBSIBPNLJSCQU-UHFFFAOYSA-N
XLogP2.66
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 136526812) is 2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN3CCC(Cc4ccc(F)cc4)C3)sc2n1.
What is the InChIKey of 2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SIBSIBPNLJSCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-12-8-17(24)23-18(20-12)25-16(21-23)11-22-7-6-14(10-22)9-13-2-4-15(19)5-3-13/h2-5,8,14H,6-7,9-11H2,1H3.
What are the key properties of 2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 358.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 136526812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).