4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C27H27N5O5S — CID 98097337

About 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98097337) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98097337
• Molecular Formula: C27H27N5O5S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.17
• IUPAC Name: 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1
• InChI: InChI=1S/C27H27N5O5S/c1-15-6-7-16(2)19(13-15)32(27(35)24-21(28)22(25(29)33)31-38-24)23(20-5-4-12-37-20)26(34)30-14-17-8-10-18(36-3)11-9-17/h4-13,23H,14,28H2,1-3H3,(H2,29,33)(H,30,34)/t23-/m1/s1
• InChIKey: LMCNXPQQLUFDMF-HSZRJFAPSA-N
• XLogP: 3.75
• TPSA: 153.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 98097337) is 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1.

What is the InChIKey of 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is LMCNXPQQLUFDMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-15-6-7-16(2)19(13-15)32(27(35)24-21(28)22(25(29)33)31-38-24)23(20-5-4-12-37-20)26(34)30-14-17-8-10-18(36-3)11-9-17/h4-13,23H,14,28H2,1-3H3,(H2,29,33)(H,30,34)/t23-/m1/s1.

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

4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98097337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).