2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C22H25FN4OS — CID 164963895

IUPAC2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1cc(F)c2nc(N3CCN(C(=O)Cc4ccc(N(C)C)cc4)CC3)sc2c1
InChIInChI=1S/C22H25FN4OS/c1-15-12-18(23)21-19(13-15)29-22(24-21)27-10-8-26(9-11-27)20(28)14-16-4-6-17(7-5-16)25(2)3/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyYFXSJJFYKOQIKQ-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.70
Rot. Bonds4

About 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 164963895) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID164963895
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1cc(F)c2nc(N3CCN(C(=O)Cc4ccc(N(C)C)cc4)CC3)sc2c1
InChIInChI=1S/C22H25FN4OS/c1-15-12-18(23)21-19(13-15)29-22(24-21)27-10-8-26(9-11-27)20(28)14-16-4-6-17(7-5-16)25(2)3/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyYFXSJJFYKOQIKQ-UHFFFAOYSA-N
XLogP3.70
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 164963895) is 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is Cc1cc(F)c2nc(N3CCN(C(=O)Cc4ccc(N(C)C)cc4)CC3)sc2c1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is YFXSJJFYKOQIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-15-12-18(23)21-19(13-15)29-22(24-21)27-10-8-26(9-11-27)20(28)14-16-4-6-17(7-5-16)25(2)3/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 412.53 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 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-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 164963895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).