4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C23H27N5O4S2 — CID 40586554

About 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40586554) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40586554
• Molecular Formula: C23H27N5O4S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.15
• IUPAC Name: 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1cccs1
• InChI: InChI=1S/C23H27N5O4S2/c1-13(2)10-11-26-22(30)19(16-9-6-12-33-16)28(14-7-4-5-8-15(14)32-3)23(31)20-17(24)18(21(25)29)27-34-20/h4-9,12-13,19H,10-11,24H2,1-3H3,(H2,25,29)(H,26,30)/t19-/m1/s1
• InChIKey: XNXIHSVJBRFCSP-LJQANCHMSA-N
• XLogP: 3.44
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40586554) is 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1cccs1.

What is the InChIKey of 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is XNXIHSVJBRFCSP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-13(2)10-11-26-22(30)19(16-9-6-12-33-16)28(14-7-4-5-8-15(14)32-3)23(31)20-17(24)18(21(25)29)27-34-20/h4-9,12-13,19H,10-11,24H2,1-3H3,(H2,25,29)(H,26,30)/t19-/m1/s1.

What are the key properties of 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 501.63 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40586554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).