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

C22H22FN3OS2 — CID 67698240

IUPAC3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2c(CCN3CCC(c4csc5cc(F)ccc45)CC3)csc2n1
InChIInChI=1S/C22H22FN3OS2/c1-14-10-21(27)26-17(12-29-22(26)24-14)6-9-25-7-4-15(5-8-25)19-13-28-20-11-16(23)2-3-18(19)20/h2-3,10-13,15H,4-9H2,1H3
InChIKeyBXUHRZHKSMWLGA-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.84
Rot. Bonds4

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

3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 67698240) has the molecular formula C22H22FN3OS2 and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID67698240
Molecular FormulaC22H22FN3OS2
Molecular Weight427.57 g/mol
Exact Mass427.12
IUPAC Name3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2c(CCN3CCC(c4csc5cc(F)ccc45)CC3)csc2n1
InChIInChI=1S/C22H22FN3OS2/c1-14-10-21(27)26-17(12-29-22(26)24-14)6-9-25-7-4-15(5-8-25)19-13-28-20-11-16(23)2-3-18(19)20/h2-3,10-13,15H,4-9H2,1H3
InChIKeyBXUHRZHKSMWLGA-UHFFFAOYSA-N
XLogP4.84
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 67698240) is 3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2c(CCN3CCC(c4csc5cc(F)ccc45)CC3)csc2n1.
What is the InChIKey of 3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BXUHRZHKSMWLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS2/c1-14-10-21(27)26-17(12-29-22(26)24-14)6-9-25-7-4-15(5-8-25)19-13-28-20-11-16(23)2-3-18(19)20/h2-3,10-13,15H,4-9H2,1H3.
What are the key properties of 3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 427.57 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 67698240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).