tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate

C25H23N5O6S — CID 18372530

About tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate

tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate (PubChem CID 18372530) has the molecular formula C25H23N5O6S and a molecular weight of 521.56 g/mol. Its IUPAC name is tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate
• PubChem CID: 18372530
• Molecular Formula: C25H23N5O6S
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.14
• IUPAC Name: tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)C(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H23N5O6S/c1-25(2,3)36-22(33)19(14-7-9-16-17(11-14)35-12-34-16)27-23-29-30-24(37-23)28-21(32)15-8-6-13-5-4-10-26-18(13)20(15)31/h4-11,19,31H,12H2,1-3H3,(H,27,29)(H,28,30,32)
• InChIKey: YOTNVVOQQUHMPJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 144.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate?

The IUPAC name of tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate (CID 18372530) is tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate is CC(C)(C)OC(=O)C(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)c1ccc2c(c1)OCO2.

What is the InChIKey of tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate?

The InChIKey is YOTNVVOQQUHMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O6S/c1-25(2,3)36-22(33)19(14-7-9-16-17(11-14)35-12-34-16)27-23-29-30-24(37-23)28-21(32)15-8-6-13-5-4-10-26-18(13)20(15)31/h4-11,19,31H,12H2,1-3H3,(H,27,29)(H,28,30,32).

What are the key properties of tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate?

tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate has a molecular weight of 521.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate is sourced from PubChem (CID 18372530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).