4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C27H30FN5O5S — CID 98094822

About 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98094822) has the molecular formula C27H30FN5O5S and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98094822
• Molecular Formula: C27H30FN5O5S
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.20
• IUPAC Name: 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC
• InChI: InChI=1S/C27H30FN5O5S/c1-37-19-12-9-16(13-20(19)38-2)23(26(35)31-18-5-3-4-6-18)33(14-15-7-10-17(28)11-8-15)27(36)24-21(29)22(25(30)34)32-39-24/h7-13,18,23H,3-6,14,29H2,1-2H3,(H2,30,34)(H,31,35)/t23-/m1/s1
• InChIKey: DXQZSKLHLDZFJE-HSZRJFAPSA-N
• XLogP: 3.42
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 98094822) is 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC.

What is the InChIKey of 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is DXQZSKLHLDZFJE-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30FN5O5S/c1-37-19-12-9-16(13-20(19)38-2)23(26(35)31-18-5-3-4-6-18)33(14-15-7-10-17(28)11-8-15)27(36)24-21(29)22(25(30)34)32-39-24/h7-13,18,23H,3-6,14,29H2,1-2H3,(H2,30,34)(H,31,35)/t23-/m1/s1.

What are the key properties of 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 555.63 g/mol, XLogP of 3.42, 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-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98094822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).