6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C28H28FN3O2S — CID 13363246

IUPAC6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(C(=C2CCN(CCc3c(C)nc4sccn4c3=O)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H28FN3O2S/c1-19-25(27(33)32-17-18-35-28(32)30-19)13-16-31-14-11-22(12-15-31)26(20-3-7-23(29)8-4-20)21-5-9-24(34-2)10-6-21/h3-10,17-18H,11-16H2,1-2H3
InChIKeyAOQXUDPWAPQNAC-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.35
Rot. Bonds6

About 6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13363246) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is 6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID13363246
Molecular FormulaC28H28FN3O2S
Molecular Weight489.62 g/mol
Exact Mass489.19
IUPAC Name6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(C(=C2CCN(CCc3c(C)nc4sccn4c3=O)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H28FN3O2S/c1-19-25(27(33)32-17-18-35-28(32)30-19)13-16-31-14-11-22(12-15-31)26(20-3-7-23(29)8-4-20)21-5-9-24(34-2)10-6-21/h3-10,17-18H,11-16H2,1-2H3
InChIKeyAOQXUDPWAPQNAC-UHFFFAOYSA-N
XLogP5.35
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.35
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-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 13363246) is 6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc(C(=C2CCN(CCc3c(C)nc4sccn4c3=O)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AOQXUDPWAPQNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c1-19-25(27(33)32-17-18-35-28(32)30-19)13-16-31-14-11-22(12-15-31)26(20-3-7-23(29)8-4-20)21-5-9-24(34-2)10-6-21/h3-10,17-18H,11-16H2,1-2H3.
What are the key properties of 6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 489.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(4-fluorophenyl)-(4-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13363246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).