(2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide

C30H30N6O6S — CID 59093926

About (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide

(2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide (PubChem CID 59093926) has the molecular formula C30H30N6O6S and a molecular weight of 602.67 g/mol. Its IUPAC name is (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide
• PubChem CID: 59093926
• Molecular Formula: C30H30N6O6S
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.19
• IUPAC Name: (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide
• SMILES: COc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)[C@@H](OC)c5ccccc5)ccc4C)no3)s2)cc(OC)c1OC
• InChI: InChI=1S/C30H30N6O6S/c1-16-11-12-18(32-28(37)23(40-4)17-9-7-6-8-10-17)13-20(16)27-35-29(42-36-27)25-26(31)34-30(43-25)33-19-14-21(38-2)24(41-5)22(15-19)39-3/h6-15,23H,31H2,1-5H3,(H,32,37)(H,33,34)/t23-/m0/s1
• InChIKey: QGDSWBIOJIHGMM-QHCPKHFHSA-N
• XLogP: 5.85
• TPSA: 155.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide?

The IUPAC name of (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide (CID 59093926) is (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide.

What is the SMILES notation for (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide?

The canonical SMILES for (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)[C@@H](OC)c5ccccc5)ccc4C)no3)s2)cc(OC)c1OC.

What is the InChIKey of (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide?

The InChIKey is QGDSWBIOJIHGMM-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30N6O6S/c1-16-11-12-18(32-28(37)23(40-4)17-9-7-6-8-10-17)13-20(16)27-35-29(42-36-27)25-26(31)34-30(43-25)33-19-14-21(38-2)24(41-5)22(15-19)39-3/h6-15,23H,31H2,1-5H3,(H,32,37)(H,33,34)/t23-/m0/s1.

What are the key properties of (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide?

(2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide has a molecular weight of 602.67 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 59093926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).