3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide

C73H85F2N11O4S3 — CID 161383321

About 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 161383321) has the molecular formula C73H85F2N11O4S3 and a molecular weight of 1314.75 g/mol. Its IUPAC name is 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 161383321
• Molecular Formula: C73H85F2N11O4S3
• Molecular Weight: 1314.75 g/mol
• Exact Mass: 1313.59
• IUPAC Name: 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CC2CCC(C2)C1.Cc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)sc2nc(CO)ccc12.Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C5)C4)c(F)c3)sc2n1
• InChI: InChI=1S/C26H32N4OS.C24H26F2N4OS.C23H27N3O2S/c1-3-20-13-17(7-9-22(20)30-14-18-5-6-19(12-18)15-30)10-11-28-25(31)24-23(27)21-8-4-16(2)29-26(21)32-24;1-13-2-5-17-20(27)22(32-24(17)29-13)23(31)28-7-6-14-9-18(25)21(19(26)10-14)30-11-15-3-4-16(8-15)12-30;1-16-20-10-7-18(15-27)25-23(20)29-21(16)22(28)24-12-11-17-5-8-19(9-6-17)26-13-3-2-4-14-26/h4,7-9,13,18-19H,3,5-6,10-12,14-15,27H2,1-2H3,(H,28,31);2,5,9-10,15-16H,3-4,6-8,11-12,27H2,1H3,(H,28,31);5-10,27H,2-4,11-15H2,1H3,(H,24,28)
• InChIKey: VRZWAKYSHULXGX-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 207.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1314.75
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 161383321) is 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is CCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CC2CCC(C2)C1.Cc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)sc2nc(CO)ccc12.Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C5)C4)c(F)c3)sc2n1.

What is the InChIKey of 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is VRZWAKYSHULXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS.C24H26F2N4OS.C23H27N3O2S/c1-3-20-13-17(7-9-22(20)30-14-18-5-6-19(12-18)15-30)10-11-28-25(31)24-23(27)21-8-4-16(2)29-26(21)32-24;1-13-2-5-17-20(27)22(32-24(17)29-13)23(31)28-7-6-14-9-18(25)21(19(26)10-14)30-11-15-3-4-16(8-15)12-30;1-16-20-10-7-18(15-27)25-23(20)29-21(16)22(28)24-12-11-17-5-8-19(9-6-17)26-13-3-2-4-14-26/h4,7-9,13,18-19H,3,5-6,10-12,14-15,27H2,1-2H3,(H,28,31);2,5,9-10,15-16H,3-4,6-8,11-12,27H2,1H3,(H,28,31);5-10,27H,2-4,11-15H2,1H3,(H,24,28).

What are the key properties of 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 1314.75 g/mol, XLogP of 13.69, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;6-(hydroxymethyl)-3-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 161383321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).