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

C25H29N5O3S2 — CID 40647370

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

4-amino-5-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40647370) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40647370
• Molecular Formula: C25H29N5O3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.17
• IUPAC Name: 4-amino-5-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1
• InChI: InChI=1S/C25H29N5O3S2/c1-2-15-10-12-17(13-11-15)30(25(33)22-19(26)20(23(27)31)29-35-22)21(18-9-6-14-34-18)24(32)28-16-7-4-3-5-8-16/h6,9-14,16,21H,2-5,7-8,26H2,1H3,(H2,27,31)(H,28,32)/t21-/m1/s1
• InChIKey: SDWBAYHSJKZJEM-OAQYLSRUSA-N
• XLogP: 4.29
• TPSA: 131.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 40647370) is 4-amino-5-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1.

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

The InChIKey is SDWBAYHSJKZJEM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-2-15-10-12-17(13-11-15)30(25(33)22-19(26)20(23(27)31)29-35-22)21(18-9-6-14-34-18)24(32)28-16-7-4-3-5-8-16/h6,9-14,16,21H,2-5,7-8,26H2,1H3,(H2,27,31)(H,28,32)/t21-/m1/s1.

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

4-amino-5-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 511.67 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40647370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).