6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid

C18H19N5O3S — CID 3012839

IUPAC6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nccs4)CC3)cc21
InChIInChI=1S/C18H19N5O3S/c1-21-10-12(17(25)26)16(24)11-8-13(19)15(9-14(11)21)22-3-5-23(6-4-22)18-20-2-7-27-18/h2,7-10H,3-6,19H2,1H3,(H,25,26)
InChIKeySAYURQWZBRJBJZ-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.60
Rot. Bonds3

About 6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid

6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 3012839) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID3012839
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nccs4)CC3)cc21
InChIInChI=1S/C18H19N5O3S/c1-21-10-12(17(25)26)16(24)11-8-13(19)15(9-14(11)21)22-3-5-23(6-4-22)18-20-2-7-27-18/h2,7-10H,3-6,19H2,1H3,(H,25,26)
InChIKeySAYURQWZBRJBJZ-UHFFFAOYSA-N
XLogP1.60
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-tert-butyl-4-oxo-quinoline-3-carboxylic acid
CID 49776907
3-Quinolinecarboxylic acid, 6-amino-7-[4-(2-benzothiazolyl)-1-piperazinyl]-1-cyclopropyl-1,4-dihydro-4-oxo-
CID 3012851
7-[3[(Ethylamino)methyl]-1-pyrrolidinyl]-6,8-difluoro-1,4-dihydro-4-oxo-1-(2-thiazolyl)-3-quinolinecarboxylic acid
CID 13728332
5-Amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 45264518
6-Amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 3002928
6-Amino-1-methyl-4-oxo-7-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 3012843
3-Quinolinecarboxylic acid, 6-amino-1-(2-benzothiazolyl)-1,4-dihydro-4-oxo-7-[4-(2-pyridinyl)-1-piperazinyl]-
CID 3012856
6-amino-4-oxo-7-(4-thiazol-2-ylpiperazin-1-yl)-1H-quinoline-3-carboxylic acid
CID 25053732
1-Methyl-4-oxo-7-(4-thiazol-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 25053787
6-Amino-1-methyl-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinolin-4-one
CID 44569128
7-(3-Aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride
CID 45262517
7-(3-Aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride
CID 45265579

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid (CID 3012839) is 6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nccs4)CC3)cc21.
What is the InChIKey of 6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is SAYURQWZBRJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-21-10-12(17(25)26)16(24)11-8-13(19)15(9-14(11)21)22-3-5-23(6-4-22)18-20-2-7-27-18/h2,7-10H,3-6,19H2,1H3,(H,25,26).
What are the key properties of 6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid?
6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 385.45 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-methyl-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 3012839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).