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

C20H21N5O5S — CID 159145421

IUPAC7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCOCCCCC(=O)C1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4ncns4)c3n2)C1
InChIInChI=1S/C20H21N5O5S/c1-30-7-3-2-4-15(26)12-8-24(9-12)16-6-5-13-17(27)14(19(28)29)10-25(18(13)23-16)20-21-11-22-31-20/h5-6,10-12H,2-4,7-9H2,1H3,(H,28,29)
InChIKeyKIPVIAFNNXBETP-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.76
Rot. Bonds9

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

7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 159145421) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID159145421
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCOCCCCC(=O)C1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4ncns4)c3n2)C1
InChIInChI=1S/C20H21N5O5S/c1-30-7-3-2-4-15(26)12-8-24(9-12)16-6-5-13-17(27)14(19(28)29)10-25(18(13)23-16)20-21-11-22-31-20/h5-6,10-12H,2-4,7-9H2,1H3,(H,28,29)
InChIKeyKIPVIAFNNXBETP-UHFFFAOYSA-N
XLogP1.76
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 159145421) is 7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is COCCCCC(=O)C1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4ncns4)c3n2)C1.
What is the InChIKey of 7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is KIPVIAFNNXBETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-30-7-3-2-4-15(26)12-8-24(9-12)16-6-5-13-17(27)14(19(28)29)10-25(18(13)23-16)20-21-11-22-31-20/h5-6,10-12H,2-4,7-9H2,1H3,(H,28,29).
What are the key properties of 7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 443.49 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 159145421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).