4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide

C27H28N6O5S — CID 3189293

About 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189293) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189293
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CC(C)(C)NC(=O)C(c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H28N6O5S/c1-27(2,3)31-25(35)22(16-13-30-17-7-5-4-6-15(16)17)33(14-8-9-18-19(12-14)38-11-10-37-18)26(36)23-20(28)21(24(29)34)32-39-23/h4-9,12-13,22,30H,10-11,28H2,1-3H3,(H2,29,34)(H,31,35)
• InChIKey: UMSYEAGUKDRYJW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 165.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide (CID 3189293) is 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide is CC(C)(C)NC(=O)C(c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2.

What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is UMSYEAGUKDRYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-27(2,3)31-25(35)22(16-13-30-17-7-5-4-6-15(16)17)33(14-8-9-18-19(12-14)38-11-10-37-18)26(36)23-20(28)21(24(29)34)32-39-23/h4-9,12-13,22,30H,10-11,28H2,1-3H3,(H2,29,34)(H,31,35).

What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 548.63 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).