ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate

C30H26F3N5O3S — CID 90682792

IUPACethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C30H26F3N5O3S/c1-2-41-28(40)22-18-38(17-19-7-9-20(10-8-19)30(31,32)33)27-21(26(22)39)11-12-25(35-27)36-13-15-37(16-14-36)29-34-23-5-3-4-6-24(23)42-29/h3-12,18H,2,13-17H2,1H3
InChIKeyAOPZSYGNVJUZNC-UHFFFAOYSA-N
MW593.63 g/mol
LogP5.58
Rot. Bonds6

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

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate (PubChem CID 90682792) has the molecular formula C30H26F3N5O3S and a molecular weight of 593.63 g/mol. Its IUPAC name is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate
PubChem CID90682792
Molecular FormulaC30H26F3N5O3S
Molecular Weight593.63 g/mol
Exact Mass593.17
IUPAC Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C30H26F3N5O3S/c1-2-41-28(40)22-18-38(17-19-7-9-20(10-8-19)30(31,32)33)27-21(26(22)39)11-12-25(35-27)36-13-15-37(16-14-36)29-34-23-5-3-4-6-24(23)42-29/h3-12,18H,2,13-17H2,1H3
InChIKeyAOPZSYGNVJUZNC-UHFFFAOYSA-N
XLogP5.58
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate with MolForge

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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
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 16202232
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
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
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 90682815
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid
CID 44564559

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of 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) is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)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-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is AOPZSYGNVJUZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3S/c1-2-41-28(40)22-18-38(17-19-7-9-20(10-8-19)30(31,32)33)27-21(26(22)39)11-12-25(35-27)36-13-15-37(16-14-36)29-34-23-5-3-4-6-24(23)42-29/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-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate?
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 593.63 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90682792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).