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

C29H28N6O3S — CID 90682814

IUPACethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CCc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C29H28N6O3S/c1-2-38-28(37)22-19-35(14-12-20-7-5-6-13-30-20)27-21(26(22)36)10-11-25(32-27)33-15-17-34(18-16-33)29-31-23-8-3-4-9-24(23)39-29/h3-11,13,19H,2,12,14-18H2,1H3
InChIKeyPASOMQQIMSBIIL-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.15
Rot. Bonds7

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

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate (PubChem CID 90682814) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate
PubChem CID90682814
Molecular FormulaC29H28N6O3S
Molecular Weight540.65 g/mol
Exact Mass540.19
IUPAC Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CCc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C29H28N6O3S/c1-2-38-28(37)22-19-35(14-12-20-7-5-6-13-30-20)27-21(26(22)36)10-11-25(32-27)33-15-17-34(18-16-33)29-31-23-8-3-4-9-24(23)39-29/h3-11,13,19H,2,12,14-18H2,1H3
InChIKeyPASOMQQIMSBIIL-UHFFFAOYSA-N
XLogP4.15
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 44818999
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682790
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682794
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90683450
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682788
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682789
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682791
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate
CID 90682793
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 90682815
3-Quinolinecarboxylic acid, 6-amino-1-(2-benzothiazolyl)-1,4-dihydro-4-oxo-7-[4-(2-pyridinyl)-1-piperazinyl]-
CID 3012856
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate
CID 90682792
ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682795

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate (CID 90682814) is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-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-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(CCc2ccccn2)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-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is PASOMQQIMSBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-2-38-28(37)22-19-35(14-12-20-7-5-6-13-30-20)27-21(26(22)36)10-11-25(32-27)33-15-17-34(18-16-33)29-31-23-8-3-4-9-24(23)39-29/h3-11,13,19H,2,12,14-18H2,1H3.
What are the key properties of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate?
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 540.65 g/mol, XLogP of 4.15, 7 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-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90682814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).