7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H16FIN4O2S — CID 55685953

IUPAC7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccc(F)cc1I)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C18H16FIN4O2S/c19-12-1-2-14(15(20)9-12)17(26)23-5-3-22(4-6-23)11-13-10-16(25)24-7-8-27-18(24)21-13/h1-2,7-10H,3-6,11H2
InChIKeyPHHCZZNHTHEZFD-UHFFFAOYSA-N
MW498.32 g/mol
LogP2.46
Rot. Bonds3

About 7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 55685953) has the molecular formula C18H16FIN4O2S and a molecular weight of 498.32 g/mol. Its IUPAC name is 7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID55685953
Molecular FormulaC18H16FIN4O2S
Molecular Weight498.32 g/mol
Exact Mass498.00
IUPAC Name7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccc(F)cc1I)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C18H16FIN4O2S/c19-12-1-2-14(15(20)9-12)17(26)23-5-3-22(4-6-23)11-13-10-16(25)24-7-8-27-18(24)21-13/h1-2,7-10H,3-6,11H2
InChIKeyPHHCZZNHTHEZFD-UHFFFAOYSA-N
XLogP2.46
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656410
7-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6464319
7-[[4-(3-hydroxynaphthalene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46666805
7-[[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920574
7-[[4-(1,2-dihydroacenaphthylene-5-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42925929
7-[[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55440289
4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile
CID 46656447
7-[[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51313958
7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112800794
7-[[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51257557
2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42897706
7-[[4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55685928

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 55685953) is 7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccc(F)cc1I)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PHHCZZNHTHEZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FIN4O2S/c19-12-1-2-14(15(20)9-12)17(26)23-5-3-22(4-6-23)11-13-10-16(25)24-7-8-27-18(24)21-13/h1-2,7-10H,3-6,11H2.
What are the key properties of 7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 498.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 55685953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).