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

C18H15Cl2FN4O2S — CID 46656410

IUPAC7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cc(F)c(Cl)cc1Cl)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C18H15Cl2FN4O2S/c19-13-9-14(20)15(21)8-12(13)17(27)24-3-1-23(2-4-24)10-11-7-16(26)25-5-6-28-18(25)22-11/h5-9H,1-4,10H2
InChIKeyADNATABAWDOCGP-UHFFFAOYSA-N
MW441.32 g/mol
LogP3.16
Rot. Bonds3

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

7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46656410) has the molecular formula C18H15Cl2FN4O2S and a molecular weight of 441.32 g/mol. Its IUPAC name is 7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46656410
Molecular FormulaC18H15Cl2FN4O2S
Molecular Weight441.32 g/mol
Exact Mass440.03
IUPAC Name7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cc(F)c(Cl)cc1Cl)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C18H15Cl2FN4O2S/c19-13-9-14(20)15(21)8-12(13)17(27)24-3-1-23(2-4-24)10-11-7-16(26)25-5-6-28-18(25)22-11/h5-9H,1-4,10H2
InChIKeyADNATABAWDOCGP-UHFFFAOYSA-N
XLogP3.16
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46656410) is 7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(c1cc(F)c(Cl)cc1Cl)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ADNATABAWDOCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O2S/c19-13-9-14(20)15(21)8-12(13)17(27)24-3-1-23(2-4-24)10-11-7-16(26)25-5-6-28-18(25)22-11/h5-9H,1-4,10H2.
What are the key properties of 7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 441.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46656410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).