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

C18H27FN4OS — CID 155315112

IUPACN-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)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/C18H27FN4OS/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/h8,10,12,15,17,20H,3-7,9,11H2,1-2H3,(H,21,22,24)/b14-8+/t12-,15?,17?/m0/s1
InChIKeyANXQCOLWOUJZAA-HMMSBVCOSA-N
MW366.51 g/mol
LogP3.31
Rot. Bonds4

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

N-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 155315112) has the molecular formula C18H27FN4OS and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID155315112
Molecular FormulaC18H27FN4OS
Molecular Weight366.51 g/mol
Exact Mass366.19
IUPAC NameN-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)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/C18H27FN4OS/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/h8,10,12,15,17,20H,3-7,9,11H2,1-2H3,(H,21,22,24)/b14-8+/t12-,15?,17?/m0/s1
InChIKeyANXQCOLWOUJZAA-HMMSBVCOSA-N
XLogP3.31
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 155315112) is N-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)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,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is ANXQCOLWOUJZAA-HMMSBVCOSA-N. The full InChI is InChI=1S/C18H27FN4OS/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/h8,10,12,15,17,20H,3-7,9,11H2,1-2H3,(H,21,22,24)/b14-8+/t12-,15?,17?/m0/s1.
What are the key properties of N-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 366.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S,4E)-4-[(6-fluoropiperidin-3-yl)methylidene]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155315112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).