(4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one

C23H26N2OS — CID 6481061

IUPAC(4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one
SMILESCCCCN1/C(=C2\CCN(Cc3ccccc3)CC2=O)Sc2ccccc21
InChIInChI=1S/C23H26N2OS/c1-2-3-14-25-20-11-7-8-12-22(20)27-23(25)19-13-15-24(17-21(19)26)16-18-9-5-4-6-10-18/h4-12H,2-3,13-17H2,1H3/b23-19-
InChIKeyDXFPIWJKBJZKOO-NMWGTECJSA-N
MW378.54 g/mol
LogP5.09
Rot. Bonds5

About (4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one

(4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one (PubChem CID 6481061) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is (4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one.

Molecular Properties

Compound Name(4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one
PubChem CID6481061
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name(4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one
SMILESCCCCN1/C(=C2\CCN(Cc3ccccc3)CC2=O)Sc2ccccc21
InChIInChI=1S/C23H26N2OS/c1-2-3-14-25-20-11-7-8-12-22(20)27-23(25)19-13-15-24(17-21(19)26)16-18-9-5-4-6-10-18/h4-12H,2-3,13-17H2,1H3/b23-19-
InChIKeyDXFPIWJKBJZKOO-NMWGTECJSA-N
XLogP5.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
CID 118713589
3-Benzyl-5-(3-ethyl-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 2259985
3-[4-(4-Benzylpiperazin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 118713590
3-[3-[Benzyl(methyl)amino]propyl]-1,3-benzothiazol-2-one
CID 118731570
3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 1730434
(2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenyl-ethanone
CID 6481059
(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenyl-ethanone
CID 6481060
Ethanone, 2-(2,3-dihydro-3-methylbenzothiazol-2-ylideno)-1-phenyl-
CID 5377768
(Z)-2-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-1-phenylethanone
CID 5883256
(1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-butan-2-one
CID 6481055
(1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methyl-butan-2-one
CID 6481068
5,5-dimethyl-2-(3-methylbenzo[d]thiazol-2(3H)-ylidene)cyclohexane-1,3-dione
CID 742923

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one?
The IUPAC name of (4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one (CID 6481061) is (4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one.
What is the SMILES notation for (4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one?
The canonical SMILES for (4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one is CCCCN1/C(=C2\CCN(Cc3ccccc3)CC2=O)Sc2ccccc21.
What is the InChIKey of (4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one?
The InChIKey is DXFPIWJKBJZKOO-NMWGTECJSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-2-3-14-25-20-11-7-8-12-22(20)27-23(25)19-13-15-24(17-21(19)26)16-18-9-5-4-6-10-18/h4-12H,2-3,13-17H2,1H3/b23-19-.
What are the key properties of (4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one?
(4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one has a molecular weight of 378.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-benzyl-4-(3-butyl-1,3-benzothiazol-2-ylidene)piperidin-3-one is sourced from PubChem (CID 6481061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).