2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C21H25FN4OS — CID 155161681

IUPAC2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCN(C)c1ccc(CC(=O)N2CCN(C3Nc4c(F)cccc4S3)CC2)cc1
InChIInChI=1S/C21H25FN4OS/c1-24(2)16-8-6-15(7-9-16)14-19(27)25-10-12-26(13-11-25)21-23-20-17(22)4-3-5-18(20)28-21/h3-9,21,23H,10-14H2,1-2H3
InChIKeyORTBMGJTPUELKB-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.08
Rot. Bonds4

About 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 155161681) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID155161681
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCN(C)c1ccc(CC(=O)N2CCN(C3Nc4c(F)cccc4S3)CC2)cc1
InChIInChI=1S/C21H25FN4OS/c1-24(2)16-8-6-15(7-9-16)14-19(27)25-10-12-26(13-11-25)21-23-20-17(22)4-3-5-18(20)28-21/h3-9,21,23H,10-14H2,1-2H3
InChIKeyORTBMGJTPUELKB-UHFFFAOYSA-N
XLogP3.08
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-3H-benzothiazol-2-one
CID 10809238
2-[6-[4-(2-Methylthiophenyl)-1-piperazinyl]-1-oxohexyl]isoindoline
CID 25108474
1-[4-[2-[3-(3-Fluoroanilino)piperidin-1-yl]-2-oxoethyl]phenyl]imidazolidin-2-one
CID 24816831
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 19744005
N-(4-fluorophenyl)-4-((2-(4-(isopropylthio)phenyl)acetamido)methyl)piperidine-1-carboxamide
CID 49693087
6-(2-Fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one
CID 91283226
1-(2-(Methylthio)phenyl)-3-(5-oxo-1-(p-tolyl)pyrrolidin-3-yl)urea
CID 18564145
1-Ethyl-3-[2-[2-(5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]urea
CID 3300849
2-phenyl-2-(trifluoromethyl)-1,2,3,10a-tetrahydro-4H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
CID 56695702
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 11340432
3-[2-[4-(4-Fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
CID 19437814
6-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one
CID 19743987

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 155161681) is 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is CN(C)c1ccc(CC(=O)N2CCN(C3Nc4c(F)cccc4S3)CC2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is ORTBMGJTPUELKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-24(2)16-8-6-15(7-9-16)14-19(27)25-10-12-26(13-11-25)21-23-20-17(22)4-3-5-18(20)28-21/h3-9,21,23H,10-14H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 400.52 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 155161681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).