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

C22H25FN4O5S — CID 126540154

IUPAC7-[4-[(2S)-2-acetamidobutanoyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCC[C@H](NC(C)=O)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIInChI=1S/C22H25FN4O5S/c1-4-15(24-11(2)28)20(30)26-7-5-25(6-8-26)17-10-16-13(9-14(17)23)19(29)18(22(31)32)21-27(16)12(3)33-21/h9-10,12,15H,4-8H2,1-3H3,(H,24,28)(H,31,32)/t12?,15-/m0/s1
InChIKeyFPIHMOCTHSSALX-CVRLYYSRSA-N
MW476.53 g/mol
LogP2.03
Rot. Bonds5

About 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

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 (PubChem CID 126540154) has the molecular formula C22H25FN4O5S and a molecular weight of 476.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[4-[(2S)-2-acetamidobutanoyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID126540154
Molecular FormulaC22H25FN4O5S
Molecular Weight476.53 g/mol
Exact Mass476.15
IUPAC Name7-[4-[(2S)-2-acetamidobutanoyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCC[C@H](NC(C)=O)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIInChI=1S/C22H25FN4O5S/c1-4-15(24-11(2)28)20(30)26-7-5-25(6-8-26)17-10-16-13(9-14(17)23)19(29)18(22(31)32)21-27(16)12(3)33-21/h9-10,12,15H,4-8H2,1-3H3,(H,24,28)(H,31,32)/t12?,15-/m0/s1
InChIKeyFPIHMOCTHSSALX-CVRLYYSRSA-N
XLogP2.03
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](NC(C)=O)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1.
What is the InChIKey of 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?
The InChIKey is FPIHMOCTHSSALX-CVRLYYSRSA-N. The full InChI is InChI=1S/C22H25FN4O5S/c1-4-15(24-11(2)28)20(30)26-7-5-25(6-8-26)17-10-16-13(9-14(17)23)19(29)18(22(31)32)21-27(16)12(3)33-21/h9-10,12,15H,4-8H2,1-3H3,(H,24,28)(H,31,32)/t12?,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126540154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).