2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal

C11H14FN3O2S — CID 174656226

IUPAC2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal
SMILESCC(F)(C=O)N1CCN(C(=O)c2nccs2)CC1
InChIInChI=1S/C11H14FN3O2S/c1-11(12,8-16)15-5-3-14(4-6-15)10(17)9-13-2-7-18-9/h2,7-8H,3-6H2,1H3
InChIKeyUIQLWEPPAMRLDQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.79
Rot. Bonds3

About 2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal

2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal (PubChem CID 174656226) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal.

Molecular Properties

Compound Name2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal
PubChem CID174656226
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC Name2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal
SMILESCC(F)(C=O)N1CCN(C(=O)c2nccs2)CC1
InChIInChI=1S/C11H14FN3O2S/c1-11(12,8-16)15-5-3-14(4-6-15)10(17)9-13-2-7-18-9/h2,7-8H,3-6H2,1H3
InChIKeyUIQLWEPPAMRLDQ-UHFFFAOYSA-N
XLogP0.79
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal?
The IUPAC name of 2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal (CID 174656226) is 2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal.
What is the SMILES notation for 2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal?
The canonical SMILES for 2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal is CC(F)(C=O)N1CCN(C(=O)c2nccs2)CC1.
What is the InChIKey of 2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal?
The InChIKey is UIQLWEPPAMRLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c1-11(12,8-16)15-5-3-14(4-6-15)10(17)9-13-2-7-18-9/h2,7-8H,3-6H2,1H3.
What are the key properties of 2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal?
2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal has a molecular weight of 271.32 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]propanal is sourced from PubChem (CID 174656226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).