ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate

C22H24N4O2S — CID 164622404

IUPACethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cc3nc(SC4CCNCC4)ccc3cn2)c1
InChIInChI=1S/C22H24N4O2S/c1-2-28-22(27)15-4-3-5-17(12-15)25-20-13-19-16(14-24-20)6-7-21(26-19)29-18-8-10-23-11-9-18/h3-7,12-14,18,23H,2,8-11H2,1H3,(H,24,25)
InChIKeyUYLCQWVGQCTRKO-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.39
Rot. Bonds6

About ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate

ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate (PubChem CID 164622404) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate
PubChem CID164622404
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Nameethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cc3nc(SC4CCNCC4)ccc3cn2)c1
InChIInChI=1S/C22H24N4O2S/c1-2-28-22(27)15-4-3-5-17(12-15)25-20-13-19-16(14-24-20)6-7-21(26-19)29-18-8-10-23-11-9-18/h3-7,12-14,18,23H,2,8-11H2,1H3,(H,24,25)
InChIKeyUYLCQWVGQCTRKO-UHFFFAOYSA-N
XLogP4.39
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate (CID 164622404) is ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2cc3nc(SC4CCNCC4)ccc3cn2)c1.
What is the InChIKey of ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate?
The InChIKey is UYLCQWVGQCTRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-2-28-22(27)15-4-3-5-17(12-15)25-20-13-19-16(14-24-20)6-7-21(26-19)29-18-8-10-23-11-9-18/h3-7,12-14,18,23H,2,8-11H2,1H3,(H,24,25).
What are the key properties of ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate?
ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate has a molecular weight of 408.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-piperidin-4-ylsulfanyl-1,6-naphthyridin-7-yl)amino]benzoate is sourced from PubChem (CID 164622404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).