N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide

C32H28N7O5S+ — CID 53296984

About N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide

N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide (PubChem CID 53296984) has the molecular formula C32H28N7O5S+ and a molecular weight of 622.69 g/mol. Its IUPAC name is N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide
• PubChem CID: 53296984
• Molecular Formula: C32H28N7O5S+
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.19
• IUPAC Name: N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide
• SMILES: C[n+]1noc(NC(=O)c2ccccc2)c1CN1C(=S)N(C2CC2)C(=O)C1CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C32H27N7O5S/c1-37-25(30(44-36-37)35-28(41)19-7-3-2-4-8-19)18-38-24(31(42)39(32(38)45)22-15-16-22)17-27(40)33-21-13-11-20(12-14-21)29-34-23-9-5-6-10-26(23)43-29/h2-14,22,24H,15-18H2,1H3,(H-,33,34,35,36,40,41)/p+1
• InChIKey: CHBQHFCCRKJBHC-UHFFFAOYSA-O
• XLogP: 4.05
• TPSA: 137.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The IUPAC name of N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide (CID 53296984) is N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide.

What is the SMILES notation for N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The canonical SMILES for N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide is C[n+]1noc(NC(=O)c2ccccc2)c1CN1C(=S)N(C2CC2)C(=O)C1CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.

What is the InChIKey of N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The InChIKey is CHBQHFCCRKJBHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H27N7O5S/c1-37-25(30(44-36-37)35-28(41)19-7-3-2-4-8-19)18-38-24(31(42)39(32(38)45)22-15-16-22)17-27(40)33-21-13-11-20(12-14-21)29-34-23-9-5-6-10-26(23)43-29/h2-14,22,24H,15-18H2,1H3,(H-,33,34,35,36,40,41)/p+1.

What are the key properties of N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide has a molecular weight of 622.69 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-3-cyclopropyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide is sourced from PubChem (CID 53296984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).