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

C27H23N5O3S — CID 90682815

IUPAC7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C27H23N5O3S/c33-24-19-10-11-23(29-25(19)32(17-20(24)26(34)35)16-18-6-2-1-3-7-18)30-12-14-31(15-13-30)27-28-21-8-4-5-9-22(21)36-27/h1-11,17H,12-16H2,(H,34,35)
InChIKeyVEZQCXBLYYTPJX-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.08
Rot. Bonds5

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

7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 90682815) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID90682815
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC Name7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C27H23N5O3S/c33-24-19-10-11-23(29-25(19)32(17-20(24)26(34)35)16-18-6-2-1-3-7-18)30-12-14-31(15-13-30)27-28-21-8-4-5-9-22(21)36-27/h1-11,17H,12-16H2,(H,34,35)
InChIKeyVEZQCXBLYYTPJX-UHFFFAOYSA-N
XLogP4.08
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-Amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-tert-butyl-4-oxo-quinoline-3-carboxylic acid
CID 49776907
3-Quinolinecarboxylic acid, 6-amino-7-[4-(2-benzothiazolyl)-1-piperazinyl]-1-cyclopropyl-1,4-dihydro-4-oxo-
CID 3012851
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-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90683450
3-(1,3-Benzothiazol-2-yl)-1-ethyl-6-fluoro-7-piperazin-1-yl-1,8-naphthyridin-4-one
CID 44255209
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 16202232
1-(1,3-Benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46188035
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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 90682815) is 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(Cc2ccccc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O.
What is the InChIKey of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is VEZQCXBLYYTPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c33-24-19-10-11-23(29-25(19)32(17-20(24)26(34)35)16-18-6-2-1-3-7-18)30-12-14-31(15-13-30)27-28-21-8-4-5-9-22(21)36-27/h1-11,17H,12-16H2,(H,34,35).
What are the key properties of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 497.58 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 90682815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).