N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate

C96H95N17O10S6 — CID 165101328

About N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate

N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate (PubChem CID 165101328) has the molecular formula C96H95N17O10S6 and a molecular weight of 1839.33 g/mol. Its IUPAC name is N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate
• PubChem CID: 165101328
• Molecular Formula: C96H95N17O10S6
• Molecular Weight: 1839.33 g/mol
• Exact Mass: 1837.58
• IUPAC Name: N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate
• SMILES: CCC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CCCC(C)OC(=O)c1csc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12.CNC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)CC5CCCCC5)c4c3)cc2s1)C1CC1
• InChI: InChI=1S/C26H26N4O2S.C24H24N4O3S.C24H23N3O3S2.C22H22N6O2S2/c31-24(12-16-4-2-1-3-5-16)30-11-10-20-22(30)13-19(15-27-20)18-8-9-21-23(14-18)33-26(28-21)29-25(32)17-6-7-17;1-2-22(29)27-23-26-19-9-8-15(13-21(19)32-23)16-12-20-18(25-14-16)10-11-28(20)24(30)31-17-6-4-3-5-7-17;1-3-4-13(2)30-23(29)18-12-31-22-17(18)9-16(11-25-22)15-7-8-19-20(10-15)32-24(26-19)27-21(28)14-5-6-14;1-23-21(30)27-22-26-16-8-7-12(10-17(16)31-22)13-9-15-18(28-32-20(15)24-11-13)19(29)25-14-5-3-2-4-6-14/h8-11,13-17H,1-7,12H2,(H,28,29,32);8-14,17H,2-7H2,1H3,(H,26,27,29);7-14H,3-6H2,1-2H3,(H,26,27,28);7-11,14H,2-6H2,1H3,(H,25,29)(H2,23,26,27,30)
• InChIKey: YJJKVWLRNVMGSJ-UHFFFAOYSA-N
• XLogP: 23.30
• TPSA: 353.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1839.33
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate?

The IUPAC name of N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate (CID 165101328) is N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate.

What is the SMILES notation for N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate?

The canonical SMILES for N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate is CCC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CCCC(C)OC(=O)c1csc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12.CNC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)CC5CCCCC5)c4c3)cc2s1)C1CC1.

What is the InChIKey of N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate?

The InChIKey is YJJKVWLRNVMGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S.C24H24N4O3S.C24H23N3O3S2.C22H22N6O2S2/c31-24(12-16-4-2-1-3-5-16)30-11-10-20-22(30)13-19(15-27-20)18-8-9-21-23(14-18)33-26(28-21)29-25(32)17-6-7-17;1-2-22(29)27-23-26-19-9-8-15(13-21(19)32-23)16-12-20-18(25-14-16)10-11-28(20)24(30)31-17-6-4-3-5-7-17;1-3-4-13(2)30-23(29)18-12-31-22-17(18)9-16(11-25-22)15-7-8-19-20(10-15)32-24(26-19)27-21(28)14-5-6-14;1-23-21(30)27-22-26-16-8-7-12(10-17(16)31-22)13-9-15-18(28-32-20(15)24-11-13)19(29)25-14-5-3-2-4-6-14/h8-11,13-17H,1-7,12H2,(H,28,29,32);8-14,17H,2-7H2,1H3,(H,26,27,29);7-14H,3-6H2,1-2H3,(H,26,27,28);7-11,14H,2-6H2,1H3,(H,25,29)(H2,23,26,27,30).

What are the key properties of N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate?

N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate has a molecular weight of 1839.33 g/mol, XLogP of 23.30, 20 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-(2-cyclohexylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-cyclohexyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;cyclohexyl 6-[2-(propanoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 165101328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).