2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide

C19H21FN4O2S — CID 163368427

IUPAC2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C19H21FN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)
InChIKeyHTKLVEFOMRACRU-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.40
Rot. Bonds5

About 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide

2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide (PubChem CID 163368427) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide
PubChem CID163368427
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C19H21FN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)
InChIKeyHTKLVEFOMRACRU-UHFFFAOYSA-N
XLogP3.40
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide (CID 163368427) is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide is CC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(F)cc3)CC2)s1.
What is the InChIKey of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide?
The InChIKey is HTKLVEFOMRACRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25).
What are the key properties of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide?
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide has a molecular weight of 388.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 163368427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).