ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

C25H23ClFN5O3S — CID 90683452

IUPACethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4nccs4)CC3)ccc2c1=O
InChIInChI=1S/C25H23ClFN5O3S/c1-2-35-24(34)18-15-32(14-16-4-3-5-19(26)21(16)27)23-17(22(18)33)6-7-20(29-23)30-9-11-31(12-10-30)25-28-8-13-36-25/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeyRBAHJZBCULQILS-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.20
Rot. Bonds6

About ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (PubChem CID 90683452) has the molecular formula C25H23ClFN5O3S and a molecular weight of 528.01 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
PubChem CID90683452
Molecular FormulaC25H23ClFN5O3S
Molecular Weight528.01 g/mol
Exact Mass527.12
IUPAC Nameethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4nccs4)CC3)ccc2c1=O
InChIInChI=1S/C25H23ClFN5O3S/c1-2-35-24(34)18-15-32(14-16-4-3-5-19(26)21(16)27)23-17(22(18)33)6-7-20(29-23)30-9-11-31(12-10-30)25-28-8-13-36-25/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeyRBAHJZBCULQILS-UHFFFAOYSA-N
XLogP4.20
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (CID 90683452) is ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4nccs4)CC3)ccc2c1=O.
What is the InChIKey of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is RBAHJZBCULQILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3S/c1-2-35-24(34)18-15-32(14-16-4-3-5-19(26)21(16)27)23-17(22(18)33)6-7-20(29-23)30-9-11-31(12-10-30)25-28-8-13-36-25/h3-8,13,15H,2,9-12,14H2,1H3.
What are the key properties of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 528.01 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90683452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).