7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C23H23FN4OS — CID 50803613

IUPAC7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nn2c(=O)cc(CN(Cc3ccccc3)Cc3ccc(F)cc3)nc2s1
InChIInChI=1S/C23H23FN4OS/c1-2-6-21-26-28-22(29)13-20(25-23(28)30-21)16-27(14-17-7-4-3-5-8-17)15-18-9-11-19(24)12-10-18/h3-5,7-13H,2,6,14-16H2,1H3
InChIKeyDBBMQFUIRKXMTL-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.45
Rot. Bonds8

About 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803613) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803613
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nn2c(=O)cc(CN(Cc3ccccc3)Cc3ccc(F)cc3)nc2s1
InChIInChI=1S/C23H23FN4OS/c1-2-6-21-26-28-22(29)13-20(25-23(28)30-21)16-27(14-17-7-4-3-5-8-17)15-18-9-11-19(24)12-10-18/h3-5,7-13H,2,6,14-16H2,1H3
InChIKeyDBBMQFUIRKXMTL-UHFFFAOYSA-N
XLogP4.45
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803613) is 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1nn2c(=O)cc(CN(Cc3ccccc3)Cc3ccc(F)cc3)nc2s1.
What is the InChIKey of 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DBBMQFUIRKXMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-2-6-21-26-28-22(29)13-20(25-23(28)30-21)16-27(14-17-7-4-3-5-8-17)15-18-9-11-19(24)12-10-18/h3-5,7-13H,2,6,14-16H2,1H3.
What are the key properties of 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 422.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).