N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C18H21FN4OS — CID 129251734

IUPACN-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC/C(=C/c3ccc(F)nc3)C[C@@H]2C)s1
InChIInChI=1S/C18H21FN4OS/c1-12-7-14(8-15-3-4-17(19)20-9-15)5-6-23(12)11-16-10-21-18(25-16)22-13(2)24/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,21,22,24)/b14-8-/t12-/m0/s1
InChIKeyPQNPJEFINNNRGY-QENILXLESA-N
MW360.46 g/mol
LogP3.70
Rot. Bonds4

About N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 129251734) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID129251734
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC NameN-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC/C(=C/c3ccc(F)nc3)C[C@@H]2C)s1
InChIInChI=1S/C18H21FN4OS/c1-12-7-14(8-15-3-4-17(19)20-9-15)5-6-23(12)11-16-10-21-18(25-16)22-13(2)24/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,21,22,24)/b14-8-/t12-/m0/s1
InChIKeyPQNPJEFINNNRGY-QENILXLESA-N
XLogP3.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 129251734) is N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CC/C(=C/c3ccc(F)nc3)C[C@@H]2C)s1.
What is the InChIKey of N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is PQNPJEFINNNRGY-QENILXLESA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-12-7-14(8-15-3-4-17(19)20-9-15)5-6-23(12)11-16-10-21-18(25-16)22-13(2)24/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,21,22,24)/b14-8-/t12-/m0/s1.
What are the key properties of N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 360.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S,4Z)-4-[(6-fluoro-3-pyridinyl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 129251734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).