4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C23H27N5O4S — CID 3174424

About 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3174424) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3174424
• Molecular Formula: C23H27N5O4S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.18
• IUPAC Name: 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1
• InChI: InChI=1S/C23H27N5O4S/c1-13-10-11-15(32-13)18(21(30)26-23(2,3)4)28(12-14-8-6-5-7-9-14)22(31)19-16(24)17(20(25)29)27-33-19/h5-11,18H,12,24H2,1-4H3,(H2,25,29)(H,26,30)
• InChIKey: FGVSEOOTCIETMN-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 144.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3174424) is 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1.

What is the InChIKey of 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is FGVSEOOTCIETMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-13-10-11-15(32-13)18(21(30)26-23(2,3)4)28(12-14-8-6-5-7-9-14)22(31)19-16(24)17(20(25)29)27-33-19/h5-11,18H,12,24H2,1-4H3,(H2,25,29)(H,26,30).

What are the key properties of 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 469.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3174424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).