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

C27H31N5O5S — CID 3185285

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

4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185285) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185285
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)ccc1O
• InChI: InChI=1S/C27H31N5O5S/c1-15-8-11-18(12-9-15)32(27(36)24-21(28)22(25(29)34)31-38-24)23(16-10-13-19(33)20(14-16)37-2)26(35)30-17-6-4-3-5-7-17/h8-14,17,23,33H,3-7,28H2,1-2H3,(H2,29,34)(H,30,35)
• InChIKey: SIZHAJYUPLZTKF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 160.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185285) is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)ccc1O.

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

The InChIKey is SIZHAJYUPLZTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-15-8-11-18(12-9-15)32(27(36)24-21(28)22(25(29)34)31-38-24)23(16-10-13-19(33)20(14-16)37-2)26(35)30-17-6-4-3-5-7-17/h8-14,17,23,33H,3-7,28H2,1-2H3,(H2,29,34)(H,30,35).

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

4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).