2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C21H27N3O3S — CID 25485196

IUPAC2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)c1ccc(OCC(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1
InChIInChI=1S/C21H27N3O3S/c1-14-8-15(2)10-24(9-14)11-18-13-28-21(22-18)23-20(26)12-27-19-6-4-17(5-7-19)16(3)25/h4-7,13-15H,8-12H2,1-3H3,(H,22,23,26)/t14-,15-/m0/s1
InChIKeyCATWOKKIFKGJEH-GJZGRUSLSA-N
MW401.53 g/mol
LogP3.84
Rot. Bonds7

About 2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 25485196) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID25485196
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)c1ccc(OCC(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1
InChIInChI=1S/C21H27N3O3S/c1-14-8-15(2)10-24(9-14)11-18-13-28-21(22-18)23-20(26)12-27-19-6-4-17(5-7-19)16(3)25/h4-7,13-15H,8-12H2,1-3H3,(H,22,23,26)/t14-,15-/m0/s1
InChIKeyCATWOKKIFKGJEH-GJZGRUSLSA-N
XLogP3.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanophenoxy)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 25486653
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 30192496
N-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 30193598
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 42897621
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 74646183
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 46493467
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 30216393
4-chloro-N-[2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 42934456
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 43041567
2-(4-benzoylphenoxy)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 30183028
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 55490000
N-[3-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42933420

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 25485196) is 2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)c1ccc(OCC(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is CATWOKKIFKGJEH-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14-8-15(2)10-24(9-14)11-18-13-28-21(22-18)23-20(26)12-27-19-6-4-17(5-7-19)16(3)25/h4-7,13-15H,8-12H2,1-3H3,(H,22,23,26)/t14-,15-/m0/s1.
What are the key properties of 2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 25485196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).