8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one

C28H28N4OS — CID 10367367

IUPAC8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(c2ccccc2)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c2N1
InChIInChI=1S/C28H28N4OS/c33-26-19-24(20-7-2-1-3-8-20)22-11-6-9-21(27(22)29-26)13-14-31-15-17-32(18-16-31)28-23-10-4-5-12-25(23)34-30-28/h1-12,24H,13-19H2,(H,29,33)
InChIKeyTWLLJXZOTXAUCG-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.14
Rot. Bonds5

About 8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one

8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 10367367) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID10367367
Molecular FormulaC28H28N4OS
Molecular Weight468.63 g/mol
Exact Mass468.20
IUPAC Name8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(c2ccccc2)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c2N1
InChIInChI=1S/C28H28N4OS/c33-26-19-24(20-7-2-1-3-8-20)22-11-6-9-21(27(22)29-26)13-14-31-15-17-32(18-16-31)28-23-10-4-5-12-25(23)34-30-28/h1-12,24H,13-19H2,(H,29,33)
InChIKeyTWLLJXZOTXAUCG-UHFFFAOYSA-N
XLogP5.14
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one (CID 10367367) is 8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one is O=C1CC(c2ccccc2)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c2N1.
What is the InChIKey of 8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is TWLLJXZOTXAUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c33-26-19-24(20-7-2-1-3-8-20)22-11-6-9-21(27(22)29-26)13-14-31-15-17-32(18-16-31)28-23-10-4-5-12-25(23)34-30-28/h1-12,24H,13-19H2,(H,29,33).
What are the key properties of 8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one?
8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 468.63 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 10367367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).