3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide

C66H86N12O3S2 — CID 158215517

About 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide

3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 158215517) has the molecular formula C66H86N12O3S2 and a molecular weight of 1159.63 g/mol. Its IUPAC name is 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 158215517
• Molecular Formula: C66H86N12O3S2
• Molecular Weight: 1159.63 g/mol
• Exact Mass: 1158.64
• IUPAC Name: 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: NCCCN1CCCCC1.O=C(NCCCN1CCCCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.O=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
• InChI: InChI=1S/C33H42N6OS.C25H26N4O2S.C8H18N2/c40-33(36-13-8-20-39-17-5-2-6-18-39)32-22-26-10-9-25(21-31(26)41-32)29-23-30(27-24-34-14-11-28(27)37-29)35-12-7-19-38-15-3-1-4-16-38;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;9-5-4-8-10-6-2-1-3-7-10/h9-11,14,21-24H,1-8,12-13,15-20H2,(H,35,37)(H,36,40);5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31);1-9H2
• InChIKey: GCPDGAPMLLAHGY-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 181.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.63
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (CID 158215517) is 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is NCCCN1CCCCC1.O=C(NCCCN1CCCCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.O=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.

What is the InChIKey of 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is GCPDGAPMLLAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6OS.C25H26N4O2S.C8H18N2/c40-33(36-13-8-20-39-17-5-2-6-18-39)32-22-26-10-9-25(21-31(26)41-32)29-23-30(27-24-34-14-11-28(27)37-29)35-12-7-19-38-15-3-1-4-16-38;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;9-5-4-8-10-6-2-1-3-7-10/h9-11,14,21-24H,1-8,12-13,15-20H2,(H,35,37)(H,36,40);5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31);1-9H2.

What are the key properties of 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?

3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 1159.63 g/mol, XLogP of 12.72, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-piperidin-1-ylpropan-1-amine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid;N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 158215517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).