2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine

C21H20F2N4S2 — CID 147824692

IUPAC2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
SMILESC[C@@H]1[C@@H](c2cc3c(Nc4cc5ncsc5cc4F)c(F)cnc3s2)CCCN1C
InChIInChI=1S/C21H20F2N4S2/c1-11-12(4-3-5-27(11)2)18-6-13-20(15(23)9-24-21(13)29-18)26-16-8-17-19(7-14(16)22)28-10-25-17/h6-12H,3-5H2,1-2H3,(H,24,26)/t11-,12+/m1/s1
InChIKeyHPXJIFOXUJETON-NEPJUHHUSA-N
MW430.55 g/mol
LogP6.13
Rot. Bonds3

About 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine

2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 147824692) has the molecular formula C21H20F2N4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID147824692
Molecular FormulaC21H20F2N4S2
Molecular Weight430.55 g/mol
Exact Mass430.11
IUPAC Name2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
SMILESC[C@@H]1[C@@H](c2cc3c(Nc4cc5ncsc5cc4F)c(F)cnc3s2)CCCN1C
InChIInChI=1S/C21H20F2N4S2/c1-11-12(4-3-5-27(11)2)18-6-13-20(15(23)9-24-21(13)29-18)26-16-8-17-19(7-14(16)22)28-10-25-17/h6-12H,3-5H2,1-2H3,(H,24,26)/t11-,12+/m1/s1
InChIKeyHPXJIFOXUJETON-NEPJUHHUSA-N
XLogP6.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine with MolForge

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Related Compounds

5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 148950347
N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 159659130
2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol
CID 147038746
N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147856453
N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2R,3S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147856451
N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 149202058
N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147157096
5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 148986920
2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
CID 148925756
N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149006841
N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 158060573
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine
CID 154952873

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine (CID 147824692) is 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine is C[C@@H]1[C@@H](c2cc3c(Nc4cc5ncsc5cc4F)c(F)cnc3s2)CCCN1C.
What is the InChIKey of 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is HPXJIFOXUJETON-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H20F2N4S2/c1-11-12(4-3-5-27(11)2)18-6-13-20(15(23)9-24-21(13)29-18)26-16-8-17-19(7-14(16)22)28-10-25-17/h6-12H,3-5H2,1-2H3,(H,24,26)/t11-,12+/m1/s1.
What are the key properties of 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 430.55 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 147824692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).