6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C22H24FN3O2S — CID 15586425

IUPAC6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2scc(C)n2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24FN3O2S/c1-14-13-29-22-24-15(2)19(21(28)26(14)22)9-12-25-10-7-17(8-11-25)20(27)16-3-5-18(23)6-4-16/h3-6,13,17H,7-12H2,1-2H3
InChIKeyCJIBDBHQGTWMSF-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.65
Rot. Bonds5

About 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 15586425) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID15586425
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2scc(C)n2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24FN3O2S/c1-14-13-29-22-24-15(2)19(21(28)26(14)22)9-12-25-10-7-17(8-11-25)20(27)16-3-5-18(23)6-4-16/h3-6,13,17H,7-12H2,1-2H3
InChIKeyCJIBDBHQGTWMSF-UHFFFAOYSA-N
XLogP3.65
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 15586425) is 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1nc2scc(C)n2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CJIBDBHQGTWMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-14-13-29-22-24-15(2)19(21(28)26(14)22)9-12-25-10-7-17(8-11-25)20(27)16-3-5-18(23)6-4-16/h3-6,13,17H,7-12H2,1-2H3.
What are the key properties of 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 413.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 15586425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).