(2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone

C20H20FN3O3S — CID 74834716

IUPAC(2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC(Nc2nc3c(F)cccc3s2)C1
InChIInChI=1S/C20H20FN3O3S/c1-26-14-6-4-7-15(27-2)17(14)19(25)24-10-9-12(11-24)22-20-23-18-13(21)5-3-8-16(18)28-20/h3-8,12H,9-11H2,1-2H3,(H,22,23)
InChIKeyVAFOQEMTAZCKHW-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.78
Rot. Bonds5

About (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone

(2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone (PubChem CID 74834716) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
PubChem CID74834716
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name(2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC(Nc2nc3c(F)cccc3s2)C1
InChIInChI=1S/C20H20FN3O3S/c1-26-14-6-4-7-15(27-2)17(14)19(25)24-10-9-12(11-24)22-20-23-18-13(21)5-3-8-16(18)28-20/h3-8,12H,9-11H2,1-2H3,(H,22,23)
InChIKeyVAFOQEMTAZCKHW-UHFFFAOYSA-N
XLogP3.78
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
CID 42641272
[(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42641165
[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 74834718
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42642180
(2-fluoro-6-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 65432499
2,6-difluoro-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105549
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-6-methoxyphenyl)methanone
CID 81483168
4-methoxy-N-piperidin-4-yl-1,3-benzothiazol-2-amine
CID 82192101
[(3S)-3-aminopyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119934296
(3-aminopyrrolidin-1-yl)-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119482707
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 42641277
1-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-1,4-dicarboxamide
CID 56808850

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone (CID 74834716) is (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CCC(Nc2nc3c(F)cccc3s2)C1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone?
The InChIKey is VAFOQEMTAZCKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-26-14-6-4-7-15(27-2)17(14)19(25)24-10-9-12(11-24)22-20-23-18-13(21)5-3-8-16(18)28-20/h3-8,12H,9-11H2,1-2H3,(H,22,23).
What are the key properties of (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone?
(2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 401.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 74834716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).