5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

C25H28FN3OS — CID 167637521

IUPAC5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
SMILESCCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3cc(C)ccc3F)cn12
InChIInChI=1S/C25H28FN3OS/c1-4-28(5-2)13-7-6-8-23(30)18-10-12-22-24(15-18)31-25-27-21(16-29(22)25)19-14-17(3)9-11-20(19)26/h9-12,14-16H,4-8,13H2,1-3H3
InChIKeyORMZVYLIZDVGAN-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.36
Rot. Bonds9

About 5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (PubChem CID 167637521) has the molecular formula C25H28FN3OS and a molecular weight of 437.58 g/mol. Its IUPAC name is 5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

Molecular Properties

Compound Name5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
PubChem CID167637521
Molecular FormulaC25H28FN3OS
Molecular Weight437.58 g/mol
Exact Mass437.19
IUPAC Name5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
SMILESCCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3cc(C)ccc3F)cn12
InChIInChI=1S/C25H28FN3OS/c1-4-28(5-2)13-7-6-8-23(30)18-10-12-22-24(15-18)31-25-27-21(16-29(22)25)19-14-17(3)9-11-20(19)26/h9-12,14-16H,4-8,13H2,1-3H3
InChIKeyORMZVYLIZDVGAN-UHFFFAOYSA-N
XLogP6.36
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167564657
4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluoro-N-methylbenzamide
CID 167633099
5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167676080
5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167596733
tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate
CID 167654098
5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167554280
5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167671027
N-[3-(diethylamino)propyl]-2-(3-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571962
5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167647049
1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
CID 167547439
N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167691694
tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 167565834

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
The IUPAC name of 5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (CID 167637521) is 5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.
What is the SMILES notation for 5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
The canonical SMILES for 5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is CCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3cc(C)ccc3F)cn12.
What is the InChIKey of 5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
The InChIKey is ORMZVYLIZDVGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3OS/c1-4-28(5-2)13-7-6-8-23(30)18-10-12-22-24(15-18)31-25-27-21(16-29(22)25)19-14-17(3)9-11-20(19)26/h9-12,14-16H,4-8,13H2,1-3H3.
What are the key properties of 5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one has a molecular weight of 437.58 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is sourced from PubChem (CID 167637521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).