4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide

C25H31N5O4S — CID 3189007

About 4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189007) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189007
• Molecular Formula: C25H31N5O4S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.21
• IUPAC Name: 4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc(C)o1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N
• InChI: InChI=1S/C25H31N5O4S/c1-5-25(3,4)28-23(32)20(17-12-11-15(2)34-17)30(14-13-16-9-7-6-8-10-16)24(33)21-18(26)19(22(27)31)29-35-21/h6-12,20H,5,13-14,26H2,1-4H3,(H2,27,31)(H,28,32)
• InChIKey: LQPCFMFFPDSSSD-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 144.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189007) is 4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide is CCC(C)(C)NC(=O)C(c1ccc(C)o1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N.

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

The InChIKey is LQPCFMFFPDSSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-5-25(3,4)28-23(32)20(17-12-11-15(2)34-17)30(14-13-16-9-7-6-8-10-16)24(33)21-18(26)19(22(27)31)29-35-21/h6-12,20H,5,13-14,26H2,1-4H3,(H2,27,31)(H,28,32).

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

4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 497.62 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).