N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide

C33H40N6O5S — CID 89376486

About N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide

N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide (PubChem CID 89376486) has the molecular formula C33H40N6O5S and a molecular weight of 632.79 g/mol. Its IUPAC name is N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide
• PubChem CID: 89376486
• Molecular Formula: C33H40N6O5S
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.28
• IUPAC Name: N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(OC(C)C)c(NC(=O)/C(=N\c2ccc(N(CC)CC)cc2C)C2=Nc3ccccc3S(=O)(=O)N2C)c1
• InChI: InChI=1S/C33H40N6O5S/c1-8-30(40)34-23-15-18-28(44-21(4)5)27(20-23)37-33(41)31(35-25-17-16-24(19-22(25)6)39(9-2)10-3)32-36-26-13-11-12-14-29(26)45(42,43)38(32)7/h11-21H,8-10H2,1-7H3,(H,34,40)(H,37,41)/b35-31-
• InChIKey: ZZLYNOAEWLKNJK-LLZINOMRSA-N
• XLogP: 6.05
• TPSA: 132.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide?

The IUPAC name of N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide (CID 89376486) is N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide.

What is the SMILES notation for N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide?

The canonical SMILES for N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide is CCC(=O)Nc1ccc(OC(C)C)c(NC(=O)/C(=N\c2ccc(N(CC)CC)cc2C)C2=Nc3ccccc3S(=O)(=O)N2C)c1.

What is the InChIKey of N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide?

The InChIKey is ZZLYNOAEWLKNJK-LLZINOMRSA-N. The full InChI is InChI=1S/C33H40N6O5S/c1-8-30(40)34-23-15-18-28(44-21(4)5)27(20-23)37-33(41)31(35-25-17-16-24(19-22(25)6)39(9-2)10-3)32-36-26-13-11-12-14-29(26)45(42,43)38(32)7/h11-21H,8-10H2,1-7H3,(H,34,40)(H,37,41)/b35-31-.

What are the key properties of N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide?

N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide has a molecular weight of 632.79 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(diethylamino)-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-propan-2-yloxyphenyl]propanamide is sourced from PubChem (CID 89376486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).