[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C18H20FN3O3S — CID 7259053

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C18H20FN3O3S/c1-12-17(26-13(2)20-12)18(24)25-11-16(23)22-9-7-21(8-10-22)15-5-3-14(19)4-6-15/h3-6H,7-11H2,1-2H3
InChIKeyXZQDYBUGQDQZDU-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.40
Rot. Bonds4

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7259053) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID7259053
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C18H20FN3O3S/c1-12-17(26-13(2)20-12)18(24)25-11-16(23)22-9-7-21(8-10-22)15-5-3-14(19)4-6-15/h3-6H,7-11H2,1-2H3
InChIKeyXZQDYBUGQDQZDU-UHFFFAOYSA-N
XLogP2.40
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7259053) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is XZQDYBUGQDQZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-12-17(26-13(2)20-12)18(24)25-11-16(23)22-9-7-21(8-10-22)15-5-3-14(19)4-6-15/h3-6H,7-11H2,1-2H3.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7259053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).