N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide

C33H38N6O4S — CID 143293253

About N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide

N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide (PubChem CID 143293253) has the molecular formula C33H38N6O4S and a molecular weight of 614.77 g/mol. Its IUPAC name is N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 143293253
• Molecular Formula: C33H38N6O4S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.27
• IUPAC Name: N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(NC(=O)C2=CC3CCCCC3S2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCC(O)CC3)c(N)c2)n1
• InChI: InChI=1S/C33H38N6O4S/c1-19-23(7-5-8-26(19)37-31(41)29-16-20-6-3-4-9-28(20)44-29)27-18-38(2)33(43)30(36-27)35-21-10-11-24(25(34)17-21)32(42)39-14-12-22(40)13-15-39/h5,7-8,10-11,16-18,20,22,28,40H,3-4,6,9,12-15,34H2,1-2H3,(H,35,36)(H,37,41)
• InChIKey: LGWJQSVDBGANID-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 142.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide (CID 143293253) is N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)C2=CC3CCCCC3S2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCC(O)CC3)c(N)c2)n1.

What is the InChIKey of N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide?

The InChIKey is LGWJQSVDBGANID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O4S/c1-19-23(7-5-8-26(19)37-31(41)29-16-20-6-3-4-9-28(20)44-29)27-18-38(2)33(43)30(36-27)35-21-10-11-24(25(34)17-21)32(42)39-14-12-22(40)13-15-39/h5,7-8,10-11,16-18,20,22,28,40H,3-4,6,9,12-15,34H2,1-2H3,(H,35,36)(H,37,41).

What are the key properties of N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide?

N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide has a molecular weight of 614.77 g/mol, XLogP of 4.81, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143293253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).