4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone

C81H90N16O6S4 — CID 161009555

About 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone

4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 161009555) has the molecular formula C81H90N16O6S4 and a molecular weight of 1511.98 g/mol. Its IUPAC name is 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 161009555
• Molecular Formula: C81H90N16O6S4
• Molecular Weight: 1511.98 g/mol
• Exact Mass: 1510.61
• IUPAC Name: 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2nc(-c3c[nH]c4ncc(C5=CCCC5)cc34)cs2)CC1.O=C(O)c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1.O=C(c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1)N1CCCCC1.O=C(c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1)N1CCOCC1
• InChI: InChI=1S/C22H26N4OS.C21H23N5OS.C21H24N4O2S.C17H17N3O2S/c27-22(26-9-5-2-6-10-26)21-25-19(14-28-21)18-13-24-20-17(18)11-16(12-23-20)15-7-3-1-4-8-15;1-25-6-8-26(9-7-25)21(27)20-24-18(13-28-20)17-12-23-19-16(17)10-15(11-22-19)14-4-2-3-5-14;26-21(25-6-8-27-9-7-25)20-24-18(13-28-20)17-12-23-19-16(17)10-15(11-22-19)14-4-2-1-3-5-14;21-17(22)16-20-14(9-23-16)13-8-19-15-12(13)6-11(7-18-15)10-4-2-1-3-5-10/h11-15H,1-10H2,(H,23,24);4,10-13H,2-3,5-9H2,1H3,(H,22,23);10-14H,1-9H2,(H,22,23);6-10H,1-5H2,(H,18,19)(H,21,22)
• InChIKey: TWYKUTICCCJFLS-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 276.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.98
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 161009555) is 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nc(-c3c[nH]c4ncc(C5=CCCC5)cc34)cs2)CC1.O=C(O)c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1.O=C(c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1)N1CCCCC1.O=C(c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1)N1CCOCC1.

What is the InChIKey of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is TWYKUTICCCJFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS.C21H23N5OS.C21H24N4O2S.C17H17N3O2S/c27-22(26-9-5-2-6-10-26)21-25-19(14-28-21)18-13-24-20-17(18)11-16(12-23-20)15-7-3-1-4-8-15;1-25-6-8-26(9-7-25)21(27)20-24-18(13-28-20)17-12-23-19-16(17)10-15(11-22-19)14-4-2-3-5-14;26-21(25-6-8-27-9-7-25)20-24-18(13-28-20)17-12-23-19-16(17)10-15(11-22-19)14-4-2-1-3-5-14;21-17(22)16-20-14(9-23-16)13-8-19-15-12(13)6-11(7-18-15)10-4-2-1-3-5-10/h11-15H,1-10H2,(H,23,24);4,10-13H,2-3,5-9H2,1H3,(H,22,23);10-14H,1-9H2,(H,22,23);6-10H,1-5H2,(H,18,19)(H,21,22).

What are the key properties of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone?

4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 1511.98 g/mol, XLogP of 17.64, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[5-(cyclopenten-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 161009555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).