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

C30H37N5O3S2 — CID 3182254

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

4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3182254) has the molecular formula C30H37N5O3S2 and a molecular weight of 579.79 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3182254
• Molecular Formula: C30H37N5O3S2
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.23
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCc1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)C(C(=O)NC2CCCC2)c2cccs2)cc1
• InChI: InChI=1S/C30H37N5O3S2/c1-2-19-14-16-22(17-15-19)35(26(23-13-8-18-39-23)29(37)33-21-11-6-7-12-21)30(38)27-24(31)25(34-40-27)28(36)32-20-9-4-3-5-10-20/h8,13-18,20-21,26H,2-7,9-12,31H2,1H3,(H,32,36)(H,33,37)
• InChIKey: RVEJVAMFUKFSRV-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3182254) is 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCc1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)C(C(=O)NC2CCCC2)c2cccs2)cc1.

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

The InChIKey is RVEJVAMFUKFSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S2/c1-2-19-14-16-22(17-15-19)35(26(23-13-8-18-39-23)29(37)33-21-11-6-7-12-21)30(38)27-24(31)25(34-40-27)28(36)32-20-9-4-3-5-10-20/h8,13-18,20-21,26H,2-7,9-12,31H2,1H3,(H,32,36)(H,33,37).

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

4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 579.79 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3182254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).