N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C30H35N3O3S — CID 174371307

About N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 174371307) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 174371307
• Molecular Formula: C30H35N3O3S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.24
• IUPAC Name: N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: O=C(C=Cc1cccnc1)NCCCCC1CCN(S(=O)(=O)CC=Cc2ccc3ccccc3c2)CC1
• InChI: InChI=1S/C30H35N3O3S/c34-30(15-13-27-8-5-18-31-24-27)32-19-4-3-7-25-16-20-33(21-17-25)37(35,36)22-6-9-26-12-14-28-10-1-2-11-29(28)23-26/h1-2,5-6,8-15,18,23-25H,3-4,7,16-17,19-22H2,(H,32,34)
• InChIKey: IRQKEVCGZLYCSU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 174371307) is N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is O=C(C=Cc1cccnc1)NCCCCC1CCN(S(=O)(=O)CC=Cc2ccc3ccccc3c2)CC1.

What is the InChIKey of N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is IRQKEVCGZLYCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c34-30(15-13-27-8-5-18-31-24-27)32-19-4-3-7-25-16-20-33(21-17-25)37(35,36)22-6-9-26-12-14-28-10-1-2-11-29(28)23-26/h1-2,5-6,8-15,18,23-25H,3-4,7,16-17,19-22H2,(H,32,34).

What are the key properties of N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 517.70 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 174371307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).