4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine

C41H34F4N8S4 — CID 158512160

About 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine

4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (PubChem CID 158512160) has the molecular formula C41H34F4N8S4 and a molecular weight of 843.04 g/mol. Its IUPAC name is 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine.

Molecular Properties

• Compound Name: 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
• PubChem CID: 158512160
• Molecular Formula: C41H34F4N8S4
• Molecular Weight: 843.04 g/mol
• Exact Mass: 842.17
• IUPAC Name: 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
• SMILES: C[C@@H]1NCCC=C1c1cc2c(Nc3c(F)cc4scnc4c3F)ccnc2s1.C[C@H]1C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)=CCCN1C
• InChI: InChI=1S/C21H18F2N4S2.C20H16F2N4S2/c1-11-12(4-3-7-27(11)2)16-8-13-15(5-6-24-21(13)29-16)26-19-14(22)9-17-20(18(19)23)25-10-28-17;1-10-11(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/h4-6,8-11H,3,7H2,1-2H3,(H,24,26);3-4,6-10,23H,2,5H2,1H3,(H,24,26)/t11-;10-/m00/s1
• InChIKey: HLESOENQKLABEV-LKFRFEGDSA-N
• XLogP: 11.73
• TPSA: 90.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.04
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?

The IUPAC name of 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (CID 158512160) is 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine.

What is the SMILES notation for 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?

The canonical SMILES for 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is C[C@@H]1NCCC=C1c1cc2c(Nc3c(F)cc4scnc4c3F)ccnc2s1.C[C@H]1C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)=CCCN1C.

What is the InChIKey of 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?

The InChIKey is HLESOENQKLABEV-LKFRFEGDSA-N. The full InChI is InChI=1S/C21H18F2N4S2.C20H16F2N4S2/c1-11-12(4-3-7-27(11)2)16-8-13-15(5-6-24-21(13)29-16)26-19-14(22)9-17-20(18(19)23)25-10-28-17;1-10-11(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/h4-6,8-11H,3,7H2,1-2H3,(H,24,26);3-4,6-10,23H,2,5H2,1H3,(H,24,26)/t11-;10-/m00/s1.

What are the key properties of 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?

4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine has a molecular weight of 843.04 g/mol, XLogP of 11.73, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 158512160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).