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

C24H30FN3O4S — CID 14421152

IUPACethyl 7-[4-(3,3-dimethyl-2-oxobutyl)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(=O)C(C)(C)C)CC4)c(F)cc3c1=O)C(C)S2
InChIInChI=1S/C24H30FN3O4S/c1-6-32-23(31)20-21(30)15-11-16(25)18(12-17(15)28-14(2)33-22(20)28)27-9-7-26(8-10-27)13-19(29)24(3,4)5/h11-12,14H,6-10,13H2,1-5H3
InChIKeyKCLMTBLHQGCCSY-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.68
Rot. Bonds5

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

ethyl 7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (PubChem CID 14421152) has the molecular formula C24H30FN3O4S and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 7-[4-(3,3-dimethyl-2-oxobutyl)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-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
PubChem CID14421152
Molecular FormulaC24H30FN3O4S
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Nameethyl 7-[4-(3,3-dimethyl-2-oxobutyl)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(=O)C(C)(C)C)CC4)c(F)cc3c1=O)C(C)S2
InChIInChI=1S/C24H30FN3O4S/c1-6-32-23(31)20-21(30)15-11-16(25)18(12-17(15)28-14(2)33-22(20)28)27-9-7-26(8-10-27)13-19(29)24(3,4)5/h11-12,14H,6-10,13H2,1-5H3
InChIKeyKCLMTBLHQGCCSY-UHFFFAOYSA-N
XLogP3.68
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 7-[4-(3,3-dimethyl-2-oxobutyl)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

ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10002979
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
ethyl 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
6-fluoro-1-methyl-4-oxo-7-(4-prop-2-enylpiperazin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10385666
ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10431397
6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;hydrate
CID 175183090
ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 154481965
ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648337
7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 118288286
ethyl 6,8-difluoro-1-methyl-7-morpholin-4-yl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648335
7-[4-[(2S)-2-acetamidobutanoyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 126540154
6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 140906824

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(3,3-dimethyl-2-oxobutyl)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-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (CID 14421152) is ethyl 7-[4-(3,3-dimethyl-2-oxobutyl)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-(3,3-dimethyl-2-oxobutyl)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-(3,3-dimethyl-2-oxobutyl)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(=O)C(C)(C)C)CC4)c(F)cc3c1=O)C(C)S2.
What is the InChIKey of ethyl 7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The InChIKey is KCLMTBLHQGCCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4S/c1-6-32-23(31)20-21(30)15-11-16(25)18(12-17(15)28-14(2)33-22(20)28)27-9-7-26(8-10-27)13-19(29)24(3,4)5/h11-12,14H,6-10,13H2,1-5H3.
What are the key properties of ethyl 7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
ethyl 7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 14421152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).