7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H21FN4OS — CID 166201553

IUPAC7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN(CCc3ccc(F)cc3)C(C)C)nc2s1
InChIInChI=1S/C18H21FN4OS/c1-12(2)22(9-8-14-4-6-15(19)7-5-14)11-16-10-17(24)23-18(20-16)25-13(3)21-23/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyBSYOPEWOINEBTJ-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.05
Rot. Bonds6

About 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 166201553) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID166201553
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN(CCc3ccc(F)cc3)C(C)C)nc2s1
InChIInChI=1S/C18H21FN4OS/c1-12(2)22(9-8-14-4-6-15(19)7-5-14)11-16-10-17(24)23-18(20-16)25-13(3)21-23/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyBSYOPEWOINEBTJ-UHFFFAOYSA-N
XLogP3.05
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 166201553) is 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CN(CCc3ccc(F)cc3)C(C)C)nc2s1.
What is the InChIKey of 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BSYOPEWOINEBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-12(2)22(9-8-14-4-6-15(19)7-5-14)11-16-10-17(24)23-18(20-16)25-13(3)21-23/h4-7,10,12H,8-9,11H2,1-3H3.
What are the key properties of 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 360.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 166201553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).