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

C21H23FN4O2S — CID 70473030

IUPAC6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCc1nn2c(C)c(CCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)nc2s1
InChIInChI=1S/C21H23FN4O2S/c1-13-18(20(28)23-21-26(13)24-14(2)29-21)9-12-25-10-7-16(8-11-25)19(27)15-3-5-17(22)6-4-15/h3-6,16H,7-12H2,1-2H3
InChIKeyPZTHNEHIRMDVFV-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.04
Rot. Bonds5

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

6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 70473030) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID70473030
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCc1nn2c(C)c(CCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)nc2s1
InChIInChI=1S/C21H23FN4O2S/c1-13-18(20(28)23-21-26(13)24-14(2)29-21)9-12-25-10-7-16(8-11-25)19(27)15-3-5-17(22)6-4-15/h3-6,16H,7-12H2,1-2H3
InChIKeyPZTHNEHIRMDVFV-UHFFFAOYSA-N
XLogP3.04
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 70473030) is 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is Cc1nn2c(C)c(CCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)nc2s1.
What is the InChIKey of 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is PZTHNEHIRMDVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-13-18(20(28)23-21-26(13)24-14(2)29-21)9-12-25-10-7-16(8-11-25)19(27)15-3-5-17(22)6-4-15/h3-6,16H,7-12H2,1-2H3.
What are the key properties of 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 414.51 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,5-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 70473030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).