7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H19F2N3O2S — CID 47056139

IUPAC7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN3CCC(C(=O)c4cc(F)ccc4F)CC3)cc(=O)n12
InChIInChI=1S/C20H19F2N3O2S/c1-12-11-28-20-23-15(9-18(26)25(12)20)10-24-6-4-13(5-7-24)19(27)16-8-14(21)2-3-17(16)22/h2-3,8-9,11,13H,4-7,10H2,1H3
InChIKeyNDNRTVVULVBINV-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.44
Rot. Bonds4

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

7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47056139) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID47056139
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN3CCC(C(=O)c4cc(F)ccc4F)CC3)cc(=O)n12
InChIInChI=1S/C20H19F2N3O2S/c1-12-11-28-20-23-15(9-18(26)25(12)20)10-24-6-4-13(5-7-24)19(27)16-8-14(21)2-3-17(16)22/h2-3,8-9,11,13H,4-7,10H2,1H3
InChIKeyNDNRTVVULVBINV-UHFFFAOYSA-N
XLogP3.44
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-aminopiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908930
7-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17396980
7-[(3-hydroxypiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47103117
7-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47045649
7-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60638725
7-[[(3R)-3-ethylpiperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92854225
methyl 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
CID 42926266
N-cyclopropyl-2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-ethylacetamide
CID 55739387
3-methyl-7-[[3-(methylaminomethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119914835
1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 47049309
7-[[2-(aminomethyl)morpholin-4-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 114394914
4-methyl-8-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 167909529

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 47056139) is 7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN3CCC(C(=O)c4cc(F)ccc4F)CC3)cc(=O)n12.
What is the InChIKey of 7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NDNRTVVULVBINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-12-11-28-20-23-15(9-18(26)25(12)20)10-24-6-4-13(5-7-24)19(27)16-8-14(21)2-3-17(16)22/h2-3,8-9,11,13H,4-7,10H2,1H3.
What are the key properties of 7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 403.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47056139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).