N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide

C29H31FN4O2S — CID 166977046

About N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide

N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide (PubChem CID 166977046) has the molecular formula C29H31FN4O2S and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide.

Molecular Properties

• Compound Name: N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide
• PubChem CID: 166977046
• Molecular Formula: C29H31FN4O2S
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide
• SMILES: C=C(F)CCC(=O)N(CCCCCc1nc(C2CC2)no1)c1cccc(-c2ccc3sc(C)nc3c2)c1
• InChI: InChI=1S/C29H31FN4O2S/c1-19(30)10-15-28(35)34(16-5-3-4-9-27-32-29(33-36-27)21-11-12-21)24-8-6-7-22(17-24)23-13-14-26-25(18-23)31-20(2)37-26/h6-8,13-14,17-18,21H,1,3-5,9-12,15-16H2,2H3
• InChIKey: BYXTYNMONPSRCW-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 72.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide?

The IUPAC name of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide (CID 166977046) is N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide.

What is the SMILES notation for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide?

The canonical SMILES for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide is C=C(F)CCC(=O)N(CCCCCc1nc(C2CC2)no1)c1cccc(-c2ccc3sc(C)nc3c2)c1.

What is the InChIKey of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide?

The InChIKey is BYXTYNMONPSRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2S/c1-19(30)10-15-28(35)34(16-5-3-4-9-27-32-29(33-36-27)21-11-12-21)24-8-6-7-22(17-24)23-13-14-26-25(18-23)31-20(2)37-26/h6-8,13-14,17-18,21H,1,3-5,9-12,15-16H2,2H3.

What are the key properties of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide?

N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide has a molecular weight of 518.66 g/mol, XLogP of 7.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide is sourced from PubChem (CID 166977046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).