6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C28H27FN4O2S — CID 19063084

IUPAC6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-c2csc3nc(C)c(CCN4CCC(c5noc6cc(F)ccc56)CC4)c(=O)n23)cc1
InChIInChI=1S/C28H27FN4O2S/c1-17-3-5-19(6-4-17)24-16-36-28-30-18(2)22(27(34)33(24)28)11-14-32-12-9-20(10-13-32)26-23-8-7-21(29)15-25(23)35-31-26/h3-8,15-16,20H,9-14H2,1-2H3
InChIKeyWRTJOXGDIGMSMH-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.74
Rot. Bonds5

About 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 19063084) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID19063084
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC Name6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-c2csc3nc(C)c(CCN4CCC(c5noc6cc(F)ccc56)CC4)c(=O)n23)cc1
InChIInChI=1S/C28H27FN4O2S/c1-17-3-5-19(6-4-17)24-16-36-28-30-18(2)22(27(34)33(24)28)11-14-32-12-9-20(10-13-32)26-23-8-7-21(29)15-25(23)35-31-26/h3-8,15-16,20H,9-14H2,1-2H3
InChIKeyWRTJOXGDIGMSMH-UHFFFAOYSA-N
XLogP5.74
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 19063084) is 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(-c2csc3nc(C)c(CCN4CCC(c5noc6cc(F)ccc56)CC4)c(=O)n23)cc1.
What is the InChIKey of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WRTJOXGDIGMSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-17-3-5-19(6-4-17)24-16-36-28-30-18(2)22(27(34)33(24)28)11-14-32-12-9-20(10-13-32)26-23-8-7-21(29)15-25(23)35-31-26/h3-8,15-16,20H,9-14H2,1-2H3.
What are the key properties of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 502.62 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 19063084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).