N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide

C30H36F2N6O3S — CID 142032210

About N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide

N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 142032210) has the molecular formula C30H36F2N6O3S and a molecular weight of 598.72 g/mol. Its IUPAC name is N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• PubChem CID: 142032210
• Molecular Formula: C30H36F2N6O3S
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.25
• IUPAC Name: N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• SMILES: C=C(NCCCCCCC)NC(=C)S/C(=C(\C)N)c1nc(-c2cc(NC(=O)c3cccc(OC)c3)c(F)cc2F)no1
• InChI: InChI=1S/C30H36F2N6O3S/c1-6-7-8-9-10-14-34-19(3)35-20(4)42-27(18(2)33)30-37-28(38-41-30)23-16-26(25(32)17-24(23)31)36-29(39)21-12-11-13-22(15-21)40-5/h11-13,15-17,34-35H,3-4,6-10,14,33H2,1-2,5H3,(H,36,39)/b27-18+
• InChIKey: GZDTYQVEBOTJOG-OVVQPSECSA-N
• XLogP: 6.75
• TPSA: 127.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The IUPAC name of N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 142032210) is N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

What is the SMILES notation for N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The canonical SMILES for N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide is C=C(NCCCCCCC)NC(=C)S/C(=C(\C)N)c1nc(-c2cc(NC(=O)c3cccc(OC)c3)c(F)cc2F)no1.

What is the InChIKey of N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The InChIKey is GZDTYQVEBOTJOG-OVVQPSECSA-N. The full InChI is InChI=1S/C30H36F2N6O3S/c1-6-7-8-9-10-14-34-19(3)35-20(4)42-27(18(2)33)30-37-28(38-41-30)23-16-26(25(32)17-24(23)31)36-29(39)21-12-11-13-22(15-21)40-5/h11-13,15-17,34-35H,3-4,6-10,14,33H2,1-2,5H3,(H,36,39)/b27-18+.

What are the key properties of N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 598.72 g/mol, XLogP of 6.75, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 142032210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).