5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

C17H14F3N5O4S — CID 142434817

IUPAC5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cc(N2CC(C(O)C(F)(F)F)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1
InChIInChI=1S/C17H14F3N5O4S/c1-7-2-10(24-3-8(4-24)13(27)17(18,19)20)23-14-11(7)12(26)9(15(28)29)5-25(14)16-21-6-22-30-16/h2,5-6,8,13,27H,3-4H2,1H3,(H,28,29)
InChIKeyYWUTVOGTDSAUJL-UHFFFAOYSA-N
MW441.39 g/mol
LogP1.60
Rot. Bonds4

About 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142434817) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
PubChem CID142434817
Molecular FormulaC17H14F3N5O4S
Molecular Weight441.39 g/mol
Exact Mass441.07
IUPAC Name5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cc(N2CC(C(O)C(F)(F)F)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1
InChIInChI=1S/C17H14F3N5O4S/c1-7-2-10(24-3-8(4-24)13(27)17(18,19)20)23-14-11(7)12(26)9(15(28)29)5-25(14)16-21-6-22-30-16/h2,5-6,8,13,27H,3-4H2,1H3,(H,28,29)
InChIKeyYWUTVOGTDSAUJL-UHFFFAOYSA-N
XLogP1.60
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-[3-(cyclopropanecarbonyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435603
5-methyl-7-(3-methylpyrrolidin-1-yl)-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 146345433
7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435018
5-methyl-4-oxo-7-(3-pyrazol-1-ylazetidin-1-yl)-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434549
5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
CID 157239809
7-[3-(1,2-dihydropyridine-6-carbonyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 146345420
7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434729
7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 161388635
7-[3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435438
7-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435616
5-methyl-7-[3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435345
5-methyl-7-[3-[(4-methyl-1,3-oxazol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434928

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (CID 142434817) is 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is Cc1cc(N2CC(C(O)C(F)(F)F)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1.
What is the InChIKey of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is YWUTVOGTDSAUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c1-7-2-10(24-3-8(4-24)13(27)17(18,19)20)23-14-11(7)12(26)9(15(28)29)5-25(14)16-21-6-22-30-16/h2,5-6,8,13,27H,3-4H2,1H3,(H,28,29).
What are the key properties of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 441.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142434817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).