2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine

C125H121N23OS12 — CID 158055351

About 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine

2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 158055351) has the molecular formula C125H121N23OS12 and a molecular weight of 2346.31 g/mol. Its IUPAC name is 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine
• PubChem CID: 158055351
• Molecular Formula: C125H121N23OS12
• Molecular Weight: 2346.31 g/mol
• Exact Mass: 2343.68
• IUPAC Name: 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine
• SMILES: C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCNCC1.CC(=O)N1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CC1.CN1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CC1.C[C@@H]1CCCCC[C@@H]1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1.c1cc(Nc2ccc3scnc3c2)c2cc(C3CCCNCC3)sc2n1.c1cc(Nc2ccc3scnc3c2)c2cc([C@@H]3CCCNCC3)sc2n1
• InChI: InChI=1S/C22H20N4OS2.C22H23N3S2.C21H20N4S2.2C20H20N4S2.C20H18N4S2/c1-14(27)26-9-2-3-15(7-10-26)21-12-17-18(6-8-23-22(17)29-21)25-16-4-5-20-19(11-16)24-13-28-20;1-14-5-3-2-4-6-16(14)21-12-17-18(9-10-23-22(17)27-21)25-15-7-8-20-19(11-15)24-13-26-20;1-25-9-2-3-14(7-10-25)20-12-16-17(6-8-22-21(16)27-20)24-15-4-5-19-18(11-15)23-13-26-19;3*1-2-13(5-8-21-7-1)19-11-15-16(6-9-22-20(15)26-19)24-14-3-4-18-17(10-14)23-12-25-18/h3-6,8,11-13H,2,7,9-10H2,1H3,(H,23,25);7-14,16H,2-6H2,1H3,(H,23,25);3-6,8,11-13H,2,7,9-10H2,1H3,(H,22,24);2*3-4,6,9-13,21H,1-2,5,7-8H2,(H,22,24);2-4,6,9-12,21H,1,5,7-8H2,(H,22,24)/t;14-,16+;;13-;;/m.1.1../s1
• InChIKey: FJZFHNNZIGMSDY-QIHOXABRSA-N
• XLogP: 35.20
• TPSA: 286.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 18
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2346.31
LogP ≤ 5	35.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine?

The IUPAC name of 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine (CID 158055351) is 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine.

What is the SMILES notation for 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine?

The canonical SMILES for 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine is C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCNCC1.CC(=O)N1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CC1.CN1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CC1.C[C@@H]1CCCCC[C@@H]1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1.c1cc(Nc2ccc3scnc3c2)c2cc(C3CCCNCC3)sc2n1.c1cc(Nc2ccc3scnc3c2)c2cc([C@@H]3CCCNCC3)sc2n1.

What is the InChIKey of 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine?

The InChIKey is FJZFHNNZIGMSDY-QIHOXABRSA-N. The full InChI is InChI=1S/C22H20N4OS2.C22H23N3S2.C21H20N4S2.2C20H20N4S2.C20H18N4S2/c1-14(27)26-9-2-3-15(7-10-26)21-12-17-18(6-8-23-22(17)29-21)25-16-4-5-20-19(11-16)24-13-28-20;1-14-5-3-2-4-6-16(14)21-12-17-18(9-10-23-22(17)27-21)25-15-7-8-20-19(11-15)24-13-26-20;1-25-9-2-3-14(7-10-25)20-12-16-17(6-8-22-21(16)27-20)24-15-4-5-19-18(11-15)23-13-26-19;3*1-2-13(5-8-21-7-1)19-11-15-16(6-9-22-20(15)26-19)24-14-3-4-18-17(10-14)23-12-25-18/h3-6,8,11-13H,2,7,9-10H2,1H3,(H,23,25);7-14,16H,2-6H2,1H3,(H,23,25);3-6,8,11-13H,2,7,9-10H2,1H3,(H,22,24);2*3-4,6,9-13,21H,1-2,5,7-8H2,(H,22,24);2-4,6,9-12,21H,1,5,7-8H2,(H,22,24)/t;14-,16+;;13-;;/m.1.1../s1.

What are the key properties of 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine?

2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 2346.31 g/mol, XLogP of 35.20, 18 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-4-yl)-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;2-[(4R)-azepan-4-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-[(1S,2R)-2-methylcycloheptyl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 158055351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).