6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C21H24N4O5S — CID 86574320

IUPAC6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESO=C(O)c1c2n(c3cc(N4CCC(N5CCCCC5)CC4)c([N+](=O)[O-])cc3c1=O)CS2
InChIInChI=1S/C21H24N4O5S/c26-19-14-10-17(25(29)30)16(11-15(14)24-12-31-20(24)18(19)21(27)28)23-8-4-13(5-9-23)22-6-2-1-3-7-22/h10-11,13H,1-9,12H2,(H,27,28)
InChIKeyCPGKFCFEAAPNLQ-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.13
Rot. Bonds4

About 6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 86574320) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID86574320
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESO=C(O)c1c2n(c3cc(N4CCC(N5CCCCC5)CC4)c([N+](=O)[O-])cc3c1=O)CS2
InChIInChI=1S/C21H24N4O5S/c26-19-14-10-17(25(29)30)16(11-15(14)24-12-31-20(24)18(19)21(27)28)23-8-4-13(5-9-23)22-6-2-1-3-7-22/h10-11,13H,1-9,12H2,(H,27,28)
InChIKeyCPGKFCFEAAPNLQ-UHFFFAOYSA-N
XLogP3.13
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574756
2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
CID 86579866
7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 10092266
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574694
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574757
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
2-nitro-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 90422672
2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid
CID 3361354
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-cyclohexylpiperidine;2,4,6-trinitrophenol
CID 72942902

Frequently Asked Questions

What is the IUPAC name of 6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 86574320) is 6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is O=C(O)c1c2n(c3cc(N4CCC(N5CCCCC5)CC4)c([N+](=O)[O-])cc3c1=O)CS2.
What is the InChIKey of 6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is CPGKFCFEAAPNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c26-19-14-10-17(25(29)30)16(11-15(14)24-12-31-20(24)18(19)21(27)28)23-8-4-13(5-9-23)22-6-2-1-3-7-22/h10-11,13H,1-9,12H2,(H,27,28).
What are the key properties of 6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 86574320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).