N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

C28H29N5O2S — CID 46453161

About N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 46453161) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
• PubChem CID: 46453161
• Molecular Formula: C28H29N5O2S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.20
• IUPAC Name: N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
• SMILES: CN(C)c1ccc(C(CNC(=O)CCCc2nc(-c3cccs3)no2)c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C28H29N5O2S/c1-33(2)20-14-12-19(13-15-20)22(23-18-29-24-8-4-3-7-21(23)24)17-30-26(34)10-5-11-27-31-28(32-35-27)25-9-6-16-36-25/h3-4,6-9,12-16,18,22,29H,5,10-11,17H2,1-2H3,(H,30,34)
• InChIKey: JMESCVKULGDALT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?

The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (CID 46453161) is N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?

The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is CN(C)c1ccc(C(CNC(=O)CCCc2nc(-c3cccs3)no2)c2c[nH]c3ccccc23)cc1.

What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?

The InChIKey is JMESCVKULGDALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-33(2)20-14-12-19(13-15-20)22(23-18-29-24-8-4-3-7-21(23)24)17-30-26(34)10-5-11-27-31-28(32-35-27)25-9-6-16-36-25/h3-4,6-9,12-16,18,22,29H,5,10-11,17H2,1-2H3,(H,30,34).

What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?

N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 499.64 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 46453161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).