4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C29H30N6O5S — CID 3189188

About 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189188) has the molecular formula C29H30N6O5S and a molecular weight of 574.66 g/mol. Its IUPAC name is 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189188
• Molecular Formula: C29H30N6O5S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.20
• IUPAC Name: 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CC(C)CCNC(=O)C(c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H30N6O5S/c1-16(2)9-11-33-28(37)25(18-5-7-20-17(14-18)4-3-10-32-20)35(19-6-8-21-22(15-19)40-13-12-39-21)29(38)26-23(30)24(27(31)36)34-41-26/h3-8,10,14-16,25H,9,11-13,30H2,1-2H3,(H2,31,36)(H,33,37)
• InChIKey: RNKOQDYRXYVZHA-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 162.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3189188) is 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)CCNC(=O)C(c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2.

What is the InChIKey of 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is RNKOQDYRXYVZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5S/c1-16(2)9-11-33-28(37)25(18-5-7-20-17(14-18)4-3-10-32-20)35(19-6-8-21-22(15-19)40-13-12-39-21)29(38)26-23(30)24(27(31)36)34-41-26/h3-8,10,14-16,25H,9,11-13,30H2,1-2H3,(H2,31,36)(H,33,37).

What are the key properties of 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 574.66 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).