N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

C34H38N6O3S — CID 66895364

About N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 66895364) has the molecular formula C34H38N6O3S and a molecular weight of 610.78 g/mol. Its IUPAC name is N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
• PubChem CID: 66895364
• Molecular Formula: C34H38N6O3S
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.27
• IUPAC Name: N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCSCC3)c(N)c2)n1
• InChI: InChI=1S/C34H38N6O3S/c1-21-25(7-6-8-28(21)38-31(41)22-9-11-23(12-10-22)34(2,3)4)29-20-39(5)33(43)30(37-29)36-24-13-14-26(27(35)19-24)32(42)40-15-17-44-18-16-40/h6-14,19-20H,15-18,35H2,1-5H3,(H,36,37)(H,38,41)
• InChIKey: UFMUHTDONLGGQB-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 122.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 66895364) is N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCSCC3)c(N)c2)n1.

What is the InChIKey of N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The InChIKey is UFMUHTDONLGGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O3S/c1-21-25(7-6-8-28(21)38-31(41)22-9-11-23(12-10-22)34(2,3)4)29-20-39(5)33(43)30(37-29)36-24-13-14-26(27(35)19-24)32(42)40-15-17-44-18-16-40/h6-14,19-20H,15-18,35H2,1-5H3,(H,36,37)(H,38,41).

What are the key properties of N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?

N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 610.78 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 66895364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).