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

C20H20FN3O3S — CID 42641272

IUPAC(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[C@@H](Nc2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C20H20FN3O3S/c1-26-15-4-3-5-16(27-2)18(15)19(25)24-9-8-13(11-24)22-20-23-14-7-6-12(21)10-17(14)28-20/h3-7,10,13H,8-9,11H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyLVJCPTUHXNTPMO-CYBMUJFWSA-N
MW401.46 g/mol
LogP3.78
Rot. Bonds5

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

(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone (PubChem CID 42641272) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
PubChem CID42641272
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[C@@H](Nc2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C20H20FN3O3S/c1-26-15-4-3-5-16(27-2)18(15)19(25)24-9-8-13(11-24)22-20-23-14-7-6-12(21)10-17(14)28-20/h3-7,10,13H,8-9,11H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyLVJCPTUHXNTPMO-CYBMUJFWSA-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)-[(3R)-3-[(6-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

[(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
(2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
CID 74834716
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 42641277
[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 74834753
2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 158145698
N-cyclopentyl-6-fluoro-1,3-benzothiazol-2-amine;2,6-difluorobenzamide
CID 144829885
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42642180
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone
CID 143823679
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-3-fluorobenzamide
CID 108557453
5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide
CID 122438719
[3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 89166717

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone (CID 42641272) is (2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CC[C@@H](Nc2nc3ccc(F)cc3s2)C1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone?
The InChIKey is LVJCPTUHXNTPMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-26-15-4-3-5-16(27-2)18(15)19(25)24-9-8-13(11-24)22-20-23-14-7-6-12(21)10-17(14)28-20/h3-7,10,13H,8-9,11H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone?
(2,6-dimethoxyphenyl)-[(3R)-3-[(6-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)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42641272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).