methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate

C19H22F2N3O3S+ — CID 8754466

IUPACmethyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](Cc2csc(N(C(C)=O)c3ccc(F)cc3F)n2)CC1
InChIInChI=1S/C19H21F2N3O3S/c1-12(25)24(17-4-3-14(20)9-16(17)21)19-22-15(11-28-19)10-23-7-5-13(6-8-23)18(26)27-2/h3-4,9,11,13H,5-8,10H2,1-2H3/p+1
InChIKeyAPZQXPUKMMPJAK-UHFFFAOYSA-O
MW410.47 g/mol
LogP2.07
Rot. Bonds5

About methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate

methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754466) has the molecular formula C19H22F2N3O3S+ and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID8754466
Molecular FormulaC19H22F2N3O3S+
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Namemethyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](Cc2csc(N(C(C)=O)c3ccc(F)cc3F)n2)CC1
InChIInChI=1S/C19H21F2N3O3S/c1-12(25)24(17-4-3-14(20)9-16(17)21)19-22-15(11-28-19)10-23-7-5-13(6-8-23)18(26)27-2/h3-4,9,11,13H,5-8,10H2,1-2H3/p+1
InChIKeyAPZQXPUKMMPJAK-UHFFFAOYSA-O
XLogP2.07
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 8557799
2-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl-methylamino]-N-tert-butylacetamide
CID 8767682
1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide
CID 8556858
N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508691
N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508688
N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 24508764
N-(2,4-difluorophenyl)-N-[4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 9059425
(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8543609
(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 26465088
(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 31578039
2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 100753168
ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 8772859

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate (CID 8754466) is methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](Cc2csc(N(C(C)=O)c3ccc(F)cc3F)n2)CC1.
What is the InChIKey of methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is APZQXPUKMMPJAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21F2N3O3S/c1-12(25)24(17-4-3-14(20)9-16(17)21)19-22-15(11-28-19)10-23-7-5-13(6-8-23)18(26)27-2/h3-4,9,11,13H,5-8,10H2,1-2H3/p+1.
What are the key properties of methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?
methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).