4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C27H27N5O6S — CID 93473477

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

4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 93473477) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 93473477
• Molecular Formula: C27H27N5O6S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.17
• IUPAC Name: 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1
• InChI: InChI=1S/C27H27N5O6S/c1-15-8-13-20(38-15)23(26(34)30-14-16-9-11-17(36-2)12-10-16)32(18-6-4-5-7-19(18)37-3)27(35)24-21(28)22(25(29)33)31-39-24/h4-13,23H,14,28H2,1-3H3,(H2,29,33)(H,30,34)/t23-/m0/s1
• InChIKey: VBKILDMIBITDRG-QHCPKHFHSA-N
• XLogP: 3.45
• TPSA: 163.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 93473477) is 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1.

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

The InChIKey is VBKILDMIBITDRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-15-8-13-20(38-15)23(26(34)30-14-16-9-11-17(36-2)12-10-16)32(18-6-4-5-7-19(18)37-3)27(35)24-21(28)22(25(29)33)31-39-24/h4-13,23H,14,28H2,1-3H3,(H2,29,33)(H,30,34)/t23-/m0/s1.

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

4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 549.61 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 93473477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).