(4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid

C20H24F3N3O4S — CID 167977655

IUPAC(4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(-c2nc(C(=O)N3CCC(N)CC3C)cs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.C2HF3O2/c1-3-23-15-6-4-13(5-7-15)17-20-16(11-24-17)18(22)21-9-8-14(19)10-12(21)2;3-2(4,5)1(6)7/h4-7,11-12,14H,3,8-10,19H2,1-2H3;(H,6,7)
InChIKeyXNFVPJYMSQOPDA-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.79
Rot. Bonds4

About (4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid

(4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 167977655) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is (4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID167977655
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name(4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(-c2nc(C(=O)N3CCC(N)CC3C)cs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.C2HF3O2/c1-3-23-15-6-4-13(5-7-15)17-20-16(11-24-17)18(22)21-9-8-14(19)10-12(21)2;3-2(4,5)1(6)7/h4-7,11-12,14H,3,8-10,19H2,1-2H3;(H,6,7)
InChIKeyXNFVPJYMSQOPDA-UHFFFAOYSA-N
XLogP3.79
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-aminopiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119373031
(4-amino-2-methylpiperidin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 122149093
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
(3S)-4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 125150030
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methanone
CID 124691936
1-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167150
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 120748288
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394984
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 119661713
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 120659131
1-[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55615545
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 75463650

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 167977655) is (4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid is CCOc1ccc(-c2nc(C(=O)N3CCC(N)CC3C)cs2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XNFVPJYMSQOPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.C2HF3O2/c1-3-23-15-6-4-13(5-7-15)17-20-16(11-24-17)18(22)21-9-8-14(19)10-12(21)2;3-2(4,5)1(6)7/h4-7,11-12,14H,3,8-10,19H2,1-2H3;(H,6,7).
What are the key properties of (4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
(4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167977655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).