4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

C20H25N5O4S — CID 3172438

About 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3172438) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3172438
• Molecular Formula: C20H25N5O4S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.16
• IUPAC Name: 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)cc1
• InChI: InChI=1S/C20H25N5O4S/c1-29-14-9-7-13(8-10-14)25(11-15(26)23-12-5-3-2-4-6-12)20(28)18-16(21)17(19(22)27)24-30-18/h7-10,12H,2-6,11,21H2,1H3,(H2,22,27)(H,23,26)
• InChIKey: NWQRWUKKNQBGRD-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3172438) is 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)cc1.

What is the InChIKey of 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is NWQRWUKKNQBGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-29-14-9-7-13(8-10-14)25(11-15(26)23-12-5-3-2-4-6-12)20(28)18-16(21)17(19(22)27)24-30-18/h7-10,12H,2-6,11,21H2,1H3,(H2,22,27)(H,23,26).

What are the key properties of 4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 431.52 g/mol, XLogP of 1.93, 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-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3172438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).