N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide

C30H31N7O5S — CID 21358439

About N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide (PubChem CID 21358439) has the molecular formula C30H31N7O5S and a molecular weight of 601.69 g/mol. Its IUPAC name is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide
• PubChem CID: 21358439
• Molecular Formula: C30H31N7O5S
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.21
• IUPAC Name: N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide
• SMILES: CCNc1ccccc1C(=O)Nc1ccc(C)c(-c2noc(-c3sc(Nc4cc(OC)c(OC)c(OC)c4)nc3N)n2)c1
• InChI: InChI=1S/C30H31N7O5S/c1-6-32-21-10-8-7-9-19(21)28(38)33-17-12-11-16(2)20(13-17)27-36-29(42-37-27)25-26(31)35-30(43-25)34-18-14-22(39-3)24(41-5)23(15-18)40-4/h7-15,32H,6,31H2,1-5H3,(H,33,38)(H,34,35)
• InChIKey: HWFOSGIPEJYDIQ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 158.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide (CID 21358439) is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide.

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

The canonical SMILES for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide is CCNc1ccccc1C(=O)Nc1ccc(C)c(-c2noc(-c3sc(Nc4cc(OC)c(OC)c(OC)c4)nc3N)n2)c1.

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

The InChIKey is HWFOSGIPEJYDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5S/c1-6-32-21-10-8-7-9-19(21)28(38)33-17-12-11-16(2)20(13-17)27-36-29(42-37-27)25-26(31)35-30(43-25)34-18-14-22(39-3)24(41-5)23(15-18)40-4/h7-15,32H,6,31H2,1-5H3,(H,33,38)(H,34,35).

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

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide has a molecular weight of 601.69 g/mol, XLogP of 6.20, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide is sourced from PubChem (CID 21358439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).