1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid

C30H28N4O4S — CID 138621289

About 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid

1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid (PubChem CID 138621289) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid
• PubChem CID: 138621289
• Molecular Formula: C30H28N4O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.18
• IUPAC Name: 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid
• SMILES: Cc1cc(NC(=O)Cc2ccc(C(C)S(=O)O)cc2)cc(C)c1C1(c2noc(-c3ccc(C#N)cc3)n2)CC1
• InChI: InChI=1S/C30H28N4O4S/c1-18-14-25(32-26(35)16-21-4-8-23(9-5-21)20(3)39(36)37)15-19(2)27(18)30(12-13-30)29-33-28(38-34-29)24-10-6-22(17-31)7-11-24/h4-11,14-15,20H,12-13,16H2,1-3H3,(H,32,35)(H,36,37)
• InChIKey: KZFHIOOECPNWGE-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid?

The IUPAC name of 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid (CID 138621289) is 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid.

What is the SMILES notation for 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid?

The canonical SMILES for 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid is Cc1cc(NC(=O)Cc2ccc(C(C)S(=O)O)cc2)cc(C)c1C1(c2noc(-c3ccc(C#N)cc3)n2)CC1.

What is the InChIKey of 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid?

The InChIKey is KZFHIOOECPNWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-18-14-25(32-26(35)16-21-4-8-23(9-5-21)20(3)39(36)37)15-19(2)27(18)30(12-13-30)29-33-28(38-34-29)24-10-6-22(17-31)7-11-24/h4-11,14-15,20H,12-13,16H2,1-3H3,(H,32,35)(H,36,37).

What are the key properties of 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid?

1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid has a molecular weight of 540.65 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid is sourced from PubChem (CID 138621289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).