S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate

C18H17N3O2S — CID 102126970

IUPACS-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate
SMILESO=C(SN1CCCCC1)n1c2ccccc2c(=O)c2ccncc21
InChIInChI=1S/C18H17N3O2S/c22-17-13-6-2-3-7-15(13)21(16-12-19-9-8-14(16)17)18(23)24-20-10-4-1-5-11-20/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyXFRHNCNKDFAEGJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.65
Rot. Bonds1

About S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate

S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate (PubChem CID 102126970) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate.

Molecular Properties

Compound NameS-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate
PubChem CID102126970
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameS-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate
SMILESO=C(SN1CCCCC1)n1c2ccccc2c(=O)c2ccncc21
InChIInChI=1S/C18H17N3O2S/c22-17-13-6-2-3-7-15(13)21(16-12-19-9-8-14(16)17)18(23)24-20-10-4-1-5-11-20/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyXFRHNCNKDFAEGJ-UHFFFAOYSA-N
XLogP3.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate?
The IUPAC name of S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate (CID 102126970) is S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate.
What is the SMILES notation for S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate?
The canonical SMILES for S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate is O=C(SN1CCCCC1)n1c2ccccc2c(=O)c2ccncc21.
What is the InChIKey of S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate?
The InChIKey is XFRHNCNKDFAEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-17-13-6-2-3-7-15(13)21(16-12-19-9-8-14(16)17)18(23)24-20-10-4-1-5-11-20/h2-3,6-9,12H,1,4-5,10-11H2.
What are the key properties of S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate?
S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate has a molecular weight of 339.42 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate is sourced from PubChem (CID 102126970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).