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

C23H25N5O4S — CID 161388635

IUPAC7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)CC3CCCCC3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1
InChIInChI=1S/C23H25N5O4S/c1-13-7-18(27-9-15(10-27)17(29)8-14-5-3-2-4-6-14)26-21-19(13)20(30)16(22(31)32)11-28(21)23-24-12-25-33-23/h7,11-12,14-15H,2-6,8-10H2,1H3,(H,31,32)
InChIKeyVSRJEMVTCPVXQM-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.22
Rot. Bonds6

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

7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 161388635) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID161388635
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)CC3CCCCC3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1
InChIInChI=1S/C23H25N5O4S/c1-13-7-18(27-9-15(10-27)17(29)8-14-5-3-2-4-6-14)26-21-19(13)20(30)16(22(31)32)11-28(21)23-24-12-25-33-23/h7,11-12,14-15H,2-6,8-10H2,1H3,(H,31,32)
InChIKeyVSRJEMVTCPVXQM-UHFFFAOYSA-N
XLogP3.22
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 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) is 7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is Cc1cc(N2CC(C(=O)CC3CCCCC3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1.
What is the InChIKey of 7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is VSRJEMVTCPVXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-13-7-18(27-9-15(10-27)17(29)8-14-5-3-2-4-6-14)26-21-19(13)20(30)16(22(31)32)11-28(21)23-24-12-25-33-23/h7,11-12,14-15H,2-6,8-10H2,1H3,(H,31,32).
What are the key properties of 7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 467.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 161388635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).