6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

C20H21FN6O4S — CID 142435217

IUPAC6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)CCNC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncns2)C1
InChIInChI=1S/C20H21FN6O4S/c1-10(2)3-4-22-18(29)11-6-26(7-11)17-14(21)5-12-15(28)13(19(30)31)8-27(16(12)25-17)20-23-9-24-32-20/h5,8-11H,3-4,6-7H2,1-2H3,(H,22,29)(H,30,31)
InChIKeyMPDPAVBENZZKTF-UHFFFAOYSA-N
MW460.49 g/mol
LogP1.67
Rot. Bonds7

About 6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142435217) has the molecular formula C20H21FN6O4S and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID142435217
Molecular FormulaC20H21FN6O4S
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)CCNC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncns2)C1
InChIInChI=1S/C20H21FN6O4S/c1-10(2)3-4-22-18(29)11-6-26(7-11)17-14(21)5-12-15(28)13(19(30)31)8-27(16(12)25-17)20-23-9-24-32-20/h5,8-11H,3-4,6-7H2,1-2H3,(H,22,29)(H,30,31)
InChIKeyMPDPAVBENZZKTF-UHFFFAOYSA-N
XLogP1.67
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434934
7-[3-[[5-(dimethylamino)-2-pyridinyl]carbamoyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435187
7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 162141297
6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434794
7-[3-(butylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434889
6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
CID 142434742
7-[3-[2-(5,6-dimethoxy-2-pyridinyl)acetyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 158197888
6-fluoro-7-[3-[3-(oxan-3-yl)propanoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 158470502
6-fluoro-7-[3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434698
7-[3-(ethoxyamino)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434459
6-fluoro-7-[3-(oxepan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434988
6-fluoro-7-[3-[(2-methyloxan-2-yl)methylcarbamoyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435213

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142435217) is 6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is CC(C)CCNC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncns2)C1.
What is the InChIKey of 6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is MPDPAVBENZZKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4S/c1-10(2)3-4-22-18(29)11-6-26(7-11)17-14(21)5-12-15(28)13(19(30)31)8-27(16(12)25-17)20-23-9-24-32-20/h5,8-11H,3-4,6-7H2,1-2H3,(H,22,29)(H,30,31).
What are the key properties of 6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 460.49 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[3-(3-methylbutylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142435217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).