N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride

C119H124ClN21O16S4 — CID 161023834

About N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride

N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride (PubChem CID 161023834) has the molecular formula C119H124ClN21O16S4 and a molecular weight of 2268.15 g/mol. Its IUPAC name is N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride
• PubChem CID: 161023834
• Molecular Formula: C119H124ClN21O16S4
• Molecular Weight: 2268.15 g/mol
• Exact Mass: 2265.81
• IUPAC Name: N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride
• SMILES: CC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)CC3CCOCC3)CC4)cc2s1.CC(C)OC(=O)N1CCc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc21.Cl.O=C(Nc1cn2cc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CC4)ccc2n1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)CC3CCOCC3)CC4)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)CC3CCOCC3)CC4)cc2s1)C1CC1
• InChI: InChI=1S/2C25H26N4O3S.C24H25N5O4.C23H24N4O3S.C22H22N4O3S.ClH/c2*30-23(11-15-6-9-32-10-7-15)29-8-5-19-21(29)12-18(14-26-19)17-3-4-20-22(13-17)33-25(27-20)28-24(31)16-1-2-16;30-23(15-1-2-15)27-21-14-28-13-16(3-4-22(28)26-21)17-11-20-19(25-12-17)5-8-29(20)24(31)33-18-6-9-32-10-7-18;1-14(28)25-23-26-19-3-2-16(12-21(19)31-23)17-11-20-18(24-13-17)4-7-27(20)22(29)10-15-5-8-30-9-6-15;1-12(2)29-22(28)26-8-7-16-18(26)9-15(11-23-16)14-5-6-17-19(10-14)30-21(24-17)25-20(27)13-3-4-13;/h2*3-4,12-16H,1-2,5-11H2,(H,27,28,31);3-4,11-15,18H,1-2,5-10H2,(H,27,30);2-3,11-13,15H,4-10H2,1H3,(H,25,26,28);5-6,9-13H,3-4,7-8H2,1-2H3,(H,24,25,27);1H
• InChIKey: DKXWOMMMFTZBIL-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 435.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2268.15
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride?

The IUPAC name of N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride (CID 161023834) is N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride.

What is the SMILES notation for N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride?

The canonical SMILES for N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride is CC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)CC3CCOCC3)CC4)cc2s1.CC(C)OC(=O)N1CCc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc21.Cl.O=C(Nc1cn2cc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CC4)ccc2n1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)CC3CCOCC3)CC4)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)CC3CCOCC3)CC4)cc2s1)C1CC1.

What is the InChIKey of N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride?

The InChIKey is DKXWOMMMFTZBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26N4O3S.C24H25N5O4.C23H24N4O3S.C22H22N4O3S.ClH/c2*30-23(11-15-6-9-32-10-7-15)29-8-5-19-21(29)12-18(14-26-19)17-3-4-20-22(13-17)33-25(27-20)28-24(31)16-1-2-16;30-23(15-1-2-15)27-21-14-28-13-16(3-4-22(28)26-21)17-11-20-19(25-12-17)5-8-29(20)24(31)33-18-6-9-32-10-7-18;1-14(28)25-23-26-19-3-2-16(12-21(19)31-23)17-11-20-18(24-13-17)4-7-27(20)22(29)10-15-5-8-30-9-6-15;1-12(2)29-22(28)26-8-7-16-18(26)9-15(11-23-16)14-5-6-17-19(10-14)30-21(24-17)25-20(27)13-3-4-13;/h2*3-4,12-16H,1-2,5-11H2,(H,27,28,31);3-4,11-15,18H,1-2,5-10H2,(H,27,30);2-3,11-13,15H,4-10H2,1H3,(H,25,26,28);5-6,9-13H,3-4,7-8H2,1-2H3,(H,24,25,27);1H.

What are the key properties of N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride?

N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride has a molecular weight of 2268.15 g/mol, XLogP of 21.31, 22 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]acetamide;bis(N-[6-[1-[2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;propan-2-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;hydrochloride is sourced from PubChem (CID 161023834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).