4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide

C33H33N7O6S3 — CID 59742481

About 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide

4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide (PubChem CID 59742481) has the molecular formula C33H33N7O6S3 and a molecular weight of 719.87 g/mol. Its IUPAC name is 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide.

Molecular Properties

• Compound Name: 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide
• PubChem CID: 59742481
• Molecular Formula: C33H33N7O6S3
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.17
• IUPAC Name: 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide
• SMILES: O=C(CCCN(CCCC(=O)Nc1ccc2[nH]c(=S)oc2c1)CCCC(=O)Nc1ccc2[nH]c(=S)oc2c1)Nc1ccc2[nH]c(=S)oc2c1
• InChI: InChI=1S/C33H33N7O6S3/c41-28(34-19-7-10-22-25(16-19)44-31(47)37-22)4-1-13-40(14-2-5-29(42)35-20-8-11-23-26(17-20)45-32(48)38-23)15-3-6-30(43)36-21-9-12-24-27(18-21)46-33(49)39-24/h7-12,16-18H,1-6,13-15H2,(H,34,41)(H,35,42)(H,36,43)(H,37,47)(H,38,48)(H,39,49)
• InChIKey: WFJGQZVSIWQBIU-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 177.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide?

The IUPAC name of 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide (CID 59742481) is 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide.

What is the SMILES notation for 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide?

The canonical SMILES for 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide is O=C(CCCN(CCCC(=O)Nc1ccc2[nH]c(=S)oc2c1)CCCC(=O)Nc1ccc2[nH]c(=S)oc2c1)Nc1ccc2[nH]c(=S)oc2c1.

What is the InChIKey of 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide?

The InChIKey is WFJGQZVSIWQBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O6S3/c41-28(34-19-7-10-22-25(16-19)44-31(47)37-22)4-1-13-40(14-2-5-29(42)35-20-8-11-23-26(17-20)45-32(48)38-23)15-3-6-30(43)36-21-9-12-24-27(18-21)46-33(49)39-24/h7-12,16-18H,1-6,13-15H2,(H,34,41)(H,35,42)(H,36,43)(H,37,47)(H,38,48)(H,39,49).

What are the key properties of 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide?

4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide has a molecular weight of 719.87 g/mol, XLogP of 7.96, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide is sourced from PubChem (CID 59742481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).