4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine

C55H64N8O5S4 — CID 157106135

About 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine

4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine (PubChem CID 157106135) has the molecular formula C55H64N8O5S4 and a molecular weight of 1045.44 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine
• PubChem CID: 157106135
• Molecular Formula: C55H64N8O5S4
• Molecular Weight: 1045.44 g/mol
• Exact Mass: 1044.39
• IUPAC Name: 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine
• SMILES: C.C1CCNC1.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1
• InChI: InChI=1S/C27H30N4O2S2.C23H21N3O3S2.C4H9N.CH4/c1-19-29-26(18-34-19)25-17-31(35(32,33)23-7-3-2-4-8-23)27-24(25)15-21(16-28-27)20-9-11-22(12-10-20)30-13-5-6-14-30;1-15-25-22(14-30-15)21-13-26(31(28,29)19-5-3-2-4-6-19)23-20(21)11-17(12-24-23)16-7-9-18(27)10-8-16;1-2-4-5-3-1;/h2-4,7-8,15-18,20,22H,5-6,9-14H2,1H3;2-6,11-14,16H,7-10H2,1H3;5H,1-4H2;1H4
• InChIKey: AGHZPTCPWNMDOR-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 162.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.44
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine?

The IUPAC name of 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine (CID 157106135) is 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine?

The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine is C.C1CCNC1.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1.

What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine?

The InChIKey is AGHZPTCPWNMDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S2.C23H21N3O3S2.C4H9N.CH4/c1-19-29-26(18-34-19)25-17-31(35(32,33)23-7-3-2-4-8-23)27-24(25)15-21(16-28-27)20-9-11-22(12-10-20)30-13-5-6-14-30;1-15-25-22(14-30-15)21-13-26(31(28,29)19-5-3-2-4-6-19)23-20(21)11-17(12-24-23)16-7-9-18(27)10-8-16;1-2-4-5-3-1;/h2-4,7-8,15-18,20,22H,5-6,9-14H2,1H3;2-6,11-14,16H,7-10H2,1H3;5H,1-4H2;1H4.

What are the key properties of 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine?

4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine has a molecular weight of 1045.44 g/mol, XLogP of 11.77, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;methane;pyrrolidine is sourced from PubChem (CID 157106135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).