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

C20H18F2N4S2 — CID 148986920

IUPAC5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESC[C@@H]1NCCC[C@H]1c1cc2c(Nc3ccc4scnc4c3F)c(F)cnc2s1
InChIInChI=1S/C20H18F2N4S2/c1-10-11(3-2-6-23-10)16-7-12-18(13(21)8-24-20(12)28-16)26-14-4-5-15-19(17(14)22)25-9-27-15/h4-5,7-11,23H,2-3,6H2,1H3,(H,24,26)/t10-,11+/m0/s1
InChIKeyPWXZBMCXAASQQK-WDEREUQCSA-N
MW416.52 g/mol
LogP5.78
Rot. Bonds3

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

5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 148986920) has the molecular formula C20H18F2N4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
PubChem CID148986920
Molecular FormulaC20H18F2N4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESC[C@@H]1NCCC[C@H]1c1cc2c(Nc3ccc4scnc4c3F)c(F)cnc2s1
InChIInChI=1S/C20H18F2N4S2/c1-10-11(3-2-6-23-10)16-7-12-18(13(21)8-24-20(12)28-16)26-14-4-5-15-19(17(14)22)25-9-27-15/h4-5,7-11,23H,2-3,6H2,1H3,(H,24,26)/t10-,11+/m0/s1
InChIKeyPWXZBMCXAASQQK-WDEREUQCSA-N
XLogP5.78
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-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)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 149202058
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
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)-2-[(2S,3S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 151912469
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149203346
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
4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
CID 154952893
2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol
CID 160562648
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
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The IUPAC name of 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) is 5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for 5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for 5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine is C[C@@H]1NCCC[C@H]1c1cc2c(Nc3ccc4scnc4c3F)c(F)cnc2s1.
What is the InChIKey of 5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The InChIKey is PWXZBMCXAASQQK-WDEREUQCSA-N. The full InChI is InChI=1S/C20H18F2N4S2/c1-10-11(3-2-6-23-10)16-7-12-18(13(21)8-24-20(12)28-16)26-14-4-5-15-19(17(14)22)25-9-27-15/h4-5,7-11,23H,2-3,6H2,1H3,(H,24,26)/t10-,11+/m0/s1.
What are the key properties of 5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 416.52 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 148986920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).