N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide

C21H26FN3O2S — CID 53149363

IUPACN-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1csc(C2CCN(C(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C21H26FN3O2S/c1-14(2)20(27)23-12-18-13-28-21(24-18)16-6-8-25(9-7-16)19(26)11-15-4-3-5-17(22)10-15/h3-5,10,13-14,16H,6-9,11-12H2,1-2H3,(H,23,27)
InChIKeyOVUHULAHHFZAEO-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.50
Rot. Bonds6

About N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide

N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide (PubChem CID 53149363) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
PubChem CID53149363
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC NameN-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1csc(C2CCN(C(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C21H26FN3O2S/c1-14(2)20(27)23-12-18-13-28-21(24-18)16-6-8-25(9-7-16)19(26)11-15-4-3-5-17(22)10-15/h3-5,10,13-14,16H,6-9,11-12H2,1-2H3,(H,23,27)
InChIKeyOVUHULAHHFZAEO-UHFFFAOYSA-N
XLogP3.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide (CID 53149363) is N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1csc(C2CCN(C(=O)Cc3cccc(F)c3)CC2)n1.
What is the InChIKey of N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
The InChIKey is OVUHULAHHFZAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-14(2)20(27)23-12-18-13-28-21(24-18)16-6-8-25(9-7-16)19(26)11-15-4-3-5-17(22)10-15/h3-5,10,13-14,16H,6-9,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide has a molecular weight of 403.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 53149363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).