1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid

C21H28FN3O3S — CID 58792009

IUPAC1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESCCCCCOc1ccc(Nc2nc(CN3CCCC(C(=O)O)C3)cs2)cc1F
InChIInChI=1S/C21H28FN3O3S/c1-2-3-4-10-28-19-8-7-16(11-18(19)22)23-21-24-17(14-29-21)13-25-9-5-6-15(12-25)20(26)27/h7-8,11,14-15H,2-6,9-10,12-13H2,1H3,(H,23,24)(H,26,27)
InChIKeyZNDCOMFSNQYJGQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.89
Rot. Bonds10

About 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid

1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 58792009) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID58792009
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESCCCCCOc1ccc(Nc2nc(CN3CCCC(C(=O)O)C3)cs2)cc1F
InChIInChI=1S/C21H28FN3O3S/c1-2-3-4-10-28-19-8-7-16(11-18(19)22)23-21-24-17(14-29-21)13-25-9-5-6-15(12-25)20(26)27/h7-8,11,14-15H,2-6,9-10,12-13H2,1H3,(H,23,24)(H,26,27)
InChIKeyZNDCOMFSNQYJGQ-UHFFFAOYSA-N
XLogP4.89
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
CID 58791597
4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
CID 58791980
1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 58791317
ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 58791824
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 43440901
4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 58791843
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide
CID 59700830
5-[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]pyridine-2-carbonitrile
CID 58791523
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
CID 170458655
4-butoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30183318
2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
CID 58791490
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 58792009) is 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid is CCCCCOc1ccc(Nc2nc(CN3CCCC(C(=O)O)C3)cs2)cc1F.
What is the InChIKey of 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is ZNDCOMFSNQYJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-2-3-4-10-28-19-8-7-16(11-18(19)22)23-21-24-17(14-29-21)13-25-9-5-6-15(12-25)20(26)27/h7-8,11,14-15H,2-6,9-10,12-13H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid?
1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 58792009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).