ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate

C28H26N6O3S — CID 90682793

IUPACethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C28H26N6O3S/c1-2-37-27(36)21-18-34(17-19-7-5-6-12-29-19)26-20(25(21)35)10-11-24(31-26)32-13-15-33(16-14-32)28-30-22-8-3-4-9-23(22)38-28/h3-12,18H,2,13-17H2,1H3
InChIKeySBFMOYCEUZWPDB-UHFFFAOYSA-N
MW526.62 g/mol
LogP3.95
Rot. Bonds6

About ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate (PubChem CID 90682793) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate
PubChem CID90682793
Molecular FormulaC28H26N6O3S
Molecular Weight526.62 g/mol
Exact Mass526.18
IUPAC Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C28H26N6O3S/c1-2-37-27(36)21-18-34(17-19-7-5-6-12-29-19)26-20(25(21)35)10-11-24(31-26)32-13-15-33(16-14-32)28-30-22-8-3-4-9-23(22)38-28/h3-12,18H,2,13-17H2,1H3
InChIKeySBFMOYCEUZWPDB-UHFFFAOYSA-N
XLogP3.95
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate (CID 90682793) is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O.
What is the InChIKey of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is SBFMOYCEUZWPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S/c1-2-37-27(36)21-18-34(17-19-7-5-6-12-29-19)26-20(25(21)35)10-11-24(31-26)32-13-15-33(16-14-32)28-30-22-8-3-4-9-23(22)38-28/h3-12,18H,2,13-17H2,1H3.
What are the key properties of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate?
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 526.62 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90682793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).