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

C21H24FN7O5S — CID 142434437

IUPAC1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCOCCNC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N(C)C)ns2)C1
InChIInChI=1S/C21H24FN7O5S/c1-4-34-6-5-23-18(31)11-8-28(9-11)17-14(22)7-12-15(30)13(19(32)33)10-29(16(12)24-17)21-25-20(26-35-21)27(2)3/h7,10-11H,4-6,8-9H2,1-3H3,(H,23,31)(H,32,33)
InChIKeyQLZNBKIYXPXECM-UHFFFAOYSA-N
MW505.53 g/mol
LogP0.73
Rot. Bonds9

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

1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142434437) has the molecular formula C21H24FN7O5S and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID142434437
Molecular FormulaC21H24FN7O5S
Molecular Weight505.53 g/mol
Exact Mass505.15
IUPAC Name1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCOCCNC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N(C)C)ns2)C1
InChIInChI=1S/C21H24FN7O5S/c1-4-34-6-5-23-18(31)11-8-28(9-11)17-14(22)7-12-15(30)13(19(32)33)10-29(16(12)24-17)21-25-20(26-35-21)27(2)3/h7,10-11H,4-6,8-9H2,1-3H3,(H,23,31)(H,32,33)
InChIKeyQLZNBKIYXPXECM-UHFFFAOYSA-N
XLogP0.73
TPSA142.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 142434437) is 1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCOCCNC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N(C)C)ns2)C1.
What is the InChIKey of 1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is QLZNBKIYXPXECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O5S/c1-4-34-6-5-23-18(31)11-8-28(9-11)17-14(22)7-12-15(30)13(19(32)33)10-29(16(12)24-17)21-25-20(26-35-21)27(2)3/h7,10-11H,4-6,8-9H2,1-3H3,(H,23,31)(H,32,33).
What are the key properties of 1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 505.53 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142434437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).