Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid

C₉₆H₁₁₉N₁₇O₆S₃ — CID 158974216

About Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid

Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid (PubChem CID 158974216) has the molecular formula C₉₆H₁₁₉N₁₇O₆S₃ and a molecular weight of 1703.32 g/mol. Its IUPAC name is tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 158974216
• Molecular Formula: C₉₆H₁₁₉N₁₇O₆S₃
• Molecular Weight: 1703.32 g/mol
• Exact Mass: 1701.87
• IUPAC Name: tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1.NC1CCCCC1.O=C(NC1CCNCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.O=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
• InChI: InChI=1S/C35H44N6O3S.C30H36N6OS.C25H26N4O2S.C6H13N/c1-35(2,3)44-34(43)41-18-11-26(12-19-41)38-33(42)32-21-25-9-8-24(20-31(25)45-32)29-22-30(27-23-36-14-10-28(27)39-29)37-13-7-17-40-15-5-4-6-16-40;37-30(34-23-7-11-31-12-8-23)29-18-22-6-5-21(17-28(22)38-29)26-19-27(24-20-32-13-9-25(24)35-26)33-10-4-16-36-14-2-1-3-15-36;30-25(31)24-14-18-6-5-17(13-23(18)32-24)21-15-22(19-16-26-9-7-20(19)28-21)27-8-4-12-29-10-2-1-3-11-29;7-6-4-2-1-3-5-6/h8-10,14,20-23,26H,4-7,11-13,15-19H2,1-3H3,(H,37,39)(H,38,42);5-6,9,13,17-20,23,31H,1-4,7-8,10-12,14-16H2,(H,33,35)(H,34,37);5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31);6H,1-5,7H2
• InChIKey: JOEKAFPMWIUDKU-UHFFFAOYSA-N
• XLogP: 18.99
• TPSA: 286.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1703.32
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid (CID 158974216) is tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1.NC1CCCCC1.O=C(NC1CCNCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.O=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.

What is the InChIKey of Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?

The InChIKey is JOEKAFPMWIUDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O3S.C30H36N6OS.C25H26N4O2S.C6H13N/c1-35(2,3)44-34(43)41-18-11-26(12-19-41)38-33(42)32-21-25-9-8-24(20-31(25)45-32)29-22-30(27-23-36-14-10-28(27)39-29)37-13-7-17-40-15-5-4-6-16-40;37-30(34-23-7-11-31-12-8-23)29-18-22-6-5-21(17-28(22)38-29)26-19-27(24-20-32-13-9-25(24)35-26)33-10-4-16-36-14-2-1-3-15-36;30-25(31)24-14-18-6-5-17(13-23(18)32-24)21-15-22(19-16-26-9-7-20(19)28-21)27-8-4-12-29-10-2-1-3-11-29;7-6-4-2-1-3-5-6/h8-10,14,20-23,26H,4-7,11-13,15-19H2,1-3H3,(H,37,39)(H,38,42);5-6,9,13,17-20,23,31H,1-4,7-8,10-12,14-16H2,(H,33,35)(H,34,37);5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31);6H,1-5,7H2.

What are the key properties of Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?

Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 1703.32 g/mol, XLogP of 18.99, 23 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate;cyclohexanamine;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 158974216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158974216 — identifiers, structure, computed properties (public domain)

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