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

C20H18F2N4S2 — CID 146874312

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
SMILESC[C@@H]1NCCC[C@H]1c1cc2c(Nc3c(F)cc4scnc4c3F)ccnc2s1
InChIInChI=1S/C20H18F2N4S2/c1-10-11(3-2-5-23-10)15-7-12-14(4-6-24-20(12)28-15)26-18-13(21)8-16-19(17(18)22)25-9-27-16/h4,6-11,23H,2-3,5H2,1H3,(H,24,26)/t10-,11+/m0/s1
InChIKeySPEXZELPTDKCSI-WDEREUQCSA-N
MW416.52 g/mol
LogP5.78
Rot. Bonds3

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

4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 146874312) has the molecular formula C20H18F2N4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID146874312
Molecular FormulaC20H18F2N4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
SMILESC[C@@H]1NCCC[C@H]1c1cc2c(Nc3c(F)cc4scnc4c3F)ccnc2s1
InChIInChI=1S/C20H18F2N4S2/c1-10-11(3-2-5-23-10)15-7-12-14(4-6-24-20(12)28-15)26-18-13(21)8-16-19(17(18)22)25-9-27-16/h4,6-11,23H,2-3,5H2,1H3,(H,24,26)/t10-,11+/m0/s1
InChIKeySPEXZELPTDKCSI-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

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of 4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine (CID 146874312) is 4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for 4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine is C[C@@H]1NCCC[C@H]1c1cc2c(Nc3c(F)cc4scnc4c3F)ccnc2s1.
What is the InChIKey of 4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is SPEXZELPTDKCSI-WDEREUQCSA-N. The full InChI is InChI=1S/C20H18F2N4S2/c1-10-11(3-2-5-23-10)15-7-12-14(4-6-24-20(12)28-15)26-18-13(21)8-16-19(17(18)22)25-9-27-16/h4,6-11,23H,2-3,5H2,1H3,(H,24,26)/t10-,11+/m0/s1.
What are the key properties of 4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-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 4,6-difluoro-N-[2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 146874312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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