(2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone

C18H23FN4OS — CID 90898710

IUPAC(2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCc1sc(N2CCNC(CC(C)C)C2)nc1C(=O)c1cccnc1F
InChIInChI=1S/C18H23FN4OS/c1-11(2)9-13-10-23(8-7-20-13)18-22-15(12(3)25-18)16(24)14-5-4-6-21-17(14)19/h4-6,11,13,20H,7-10H2,1-3H3
InChIKeyNLUXNJKDKZNNGV-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.04
Rot. Bonds5

About (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone

(2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 90898710) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone
PubChem CID90898710
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name(2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCc1sc(N2CCNC(CC(C)C)C2)nc1C(=O)c1cccnc1F
InChIInChI=1S/C18H23FN4OS/c1-11(2)9-13-10-23(8-7-20-13)18-22-15(12(3)25-18)16(24)14-5-4-6-21-17(14)19/h4-6,11,13,20H,7-10H2,1-3H3
InChIKeyNLUXNJKDKZNNGV-UHFFFAOYSA-N
XLogP3.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone (CID 90898710) is (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone is Cc1sc(N2CCNC(CC(C)C)C2)nc1C(=O)c1cccnc1F.
What is the InChIKey of (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is NLUXNJKDKZNNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-11(2)9-13-10-23(8-7-20-13)18-22-15(12(3)25-18)16(24)14-5-4-6-21-17(14)19/h4-6,11,13,20H,7-10H2,1-3H3.
What are the key properties of (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
(2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 362.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-pyridinyl)-[5-methyl-2-[3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 90898710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).