4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone

C83H101N17O2S4 — CID 157128075

About 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone

4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 157128075) has the molecular formula C83H101N17O2S4 and a molecular weight of 1497.11 g/mol. Its IUPAC name is 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 157128075
• Molecular Formula: C83H101N17O2S4
• Molecular Weight: 1497.11 g/mol
• Exact Mass: 1495.72
• IUPAC Name: 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CCN(CC)c1nc(-c2c[nH]c3ncc(C4=CCCCC4)cc23)cs1.CN(C)C(=O)c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1.CN1CCC(c2nc(-c3c[nH]c4ncc(C5CCCCC5)cc34)cs2)CC1.CN1CCN(C(=O)c2nc(-c3c[nH]c4ncc(C5CCCCC5)cc34)cs2)CC1
• InChI: InChI=1S/C22H27N5OS.C22H28N4S.C20H24N4S.C19H22N4OS/c1-26-7-9-27(10-8-26)22(28)21-25-19(14-29-21)18-13-24-20-17(18)11-16(12-23-20)15-5-3-2-4-6-15;1-26-9-7-16(8-10-26)22-25-20(14-27-22)19-13-24-21-18(19)11-17(12-23-21)15-5-3-2-4-6-15;1-3-24(4-2)20-23-18(13-25-20)17-12-22-19-16(17)10-15(11-21-19)14-8-6-5-7-9-14;1-23(2)19(24)18-22-16(11-25-18)15-10-21-17-14(15)8-13(9-20-17)12-6-4-3-5-7-12/h11-15H,2-10H2,1H3,(H,23,24);11-16H,2-10H2,1H3,(H,23,24);8,10-13H,3-7,9H2,1-2H3,(H,21,22);8-12H,3-7H2,1-2H3,(H,20,21)
• InChIKey: AISULSZAHVTTSX-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 216.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.11
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 157128075) is 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-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-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone is CCN(CC)c1nc(-c2c[nH]c3ncc(C4=CCCCC4)cc23)cs1.CN(C)C(=O)c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1.CN1CCC(c2nc(-c3c[nH]c4ncc(C5CCCCC5)cc34)cs2)CC1.CN1CCN(C(=O)c2nc(-c3c[nH]c4ncc(C5CCCCC5)cc34)cs2)CC1.

What is the InChIKey of 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is AISULSZAHVTTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS.C22H28N4S.C20H24N4S.C19H22N4OS/c1-26-7-9-27(10-8-26)22(28)21-25-19(14-29-21)18-13-24-20-17(18)11-16(12-23-20)15-5-3-2-4-6-15;1-26-9-7-16(8-10-26)22-25-20(14-27-22)19-13-24-21-18(19)11-17(12-23-21)15-5-3-2-4-6-15;1-3-24(4-2)20-23-18(13-25-20)17-12-22-19-16(17)10-15(11-21-19)14-8-6-5-7-9-14;1-23(2)19(24)18-22-16(11-25-18)15-10-21-17-14(15)8-13(9-20-17)12-6-4-3-5-7-12/h11-15H,2-10H2,1H3,(H,23,24);11-16H,2-10H2,1H3,(H,23,24);8,10-13H,3-7,9H2,1-2H3,(H,21,22);8-12H,3-7H2,1-2H3,(H,20,21).

What are the key properties of 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone?

4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 1497.11 g/mol, XLogP of 19.59, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-1,3-thiazole-2-carboxamide;4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 157128075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).