ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

C20H21FN4O3S — CID 14421160

IUPACethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(N4CCN(CC#N)CC4)c(F)cc3c1=O)C(C)S2
InChIInChI=1S/C20H21FN4O3S/c1-3-28-20(27)17-18(26)13-10-14(21)16(11-15(13)25-12(2)29-19(17)25)24-8-6-23(5-4-22)7-9-24/h10-12H,3,5-9H2,1-2H3
InChIKeyCVCCYAMTGMJSOI-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.59
Rot. Bonds4

About ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (PubChem CID 14421160) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
PubChem CID14421160
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Nameethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(N4CCN(CC#N)CC4)c(F)cc3c1=O)C(C)S2
InChIInChI=1S/C20H21FN4O3S/c1-3-28-20(27)17-18(26)13-10-14(21)16(11-15(13)25-12(2)29-19(17)25)24-8-6-23(5-4-22)7-9-24/h10-12H,3,5-9H2,1-2H3
InChIKeyCVCCYAMTGMJSOI-UHFFFAOYSA-N
XLogP2.59
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Prulifloxacin
CID 65947
Ulifloxacin
CID 124225
Methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 12733940
Ethyl 1-ethyl-6-fluoro-4-oxo-7-(piperidin-1-yl)-1,4-dihydroquinoline-3-carboxylate
CID 659572
Ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate
CID 23499089
5H-Thiazolo(3,2-a)quinoline-4-carboxylic acid, 7-fluoro-1-methyl-5-oxo-8-(1-piperazinyl)-, hydrate (2:1)
CID 3069133
Ethyl norfloxacin
CID 12733941
Ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate
CID 660000
Ethyl 7-(1-azepanyl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylate
CID 40533054
Ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 90666269
Ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 1068705
(6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 146613145

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (CID 14421160) is ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is CCOC(=O)c1c2n(c3cc(N4CCN(CC#N)CC4)c(F)cc3c1=O)C(C)S2.
What is the InChIKey of ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The InChIKey is CVCCYAMTGMJSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-3-28-20(27)17-18(26)13-10-14(21)16(11-15(13)25-12(2)29-19(17)25)24-8-6-23(5-4-22)7-9-24/h10-12H,3,5-9H2,1-2H3.
What are the key properties of ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 14421160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).