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

C29H27N5O3S — CID 90682790

IUPACethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C29H27N5O3S/c1-2-37-28(36)22-19-34(18-20-8-4-3-5-9-20)27-21(26(22)35)12-13-25(31-27)32-14-16-33(17-15-32)29-30-23-10-6-7-11-24(23)38-29/h3-13,19H,2,14-18H2,1H3
InChIKeyCCEOWGJJWXOSCI-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.56
Rot. Bonds6

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

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 90682790) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID90682790
Molecular FormulaC29H27N5O3S
Molecular Weight525.63 g/mol
Exact Mass525.18
IUPAC Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C29H27N5O3S/c1-2-37-28(36)22-19-34(18-20-8-4-3-5-9-20)27-21(26(22)35)12-13-25(31-27)32-14-16-33(17-15-32)29-30-23-10-6-7-11-24(23)38-29/h3-13,19H,2,14-18H2,1H3
InChIKeyCCEOWGJJWXOSCI-UHFFFAOYSA-N
XLogP4.56
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 90682790) is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O.
What is the InChIKey of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is CCEOWGJJWXOSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-2-37-28(36)22-19-34(18-20-8-4-3-5-9-20)27-21(26(22)35)12-13-25(31-27)32-14-16-33(17-15-32)29-30-23-10-6-7-11-24(23)38-29/h3-13,19H,2,14-18H2,1H3.
What are the key properties of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 4.56, 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]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90682790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).