N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C31H33N7O3S — CID 25234138

About N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 25234138) has the molecular formula C31H33N7O3S and a molecular weight of 583.72 g/mol. Its IUPAC name is N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 25234138
• Molecular Formula: C31H33N7O3S
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.24
• IUPAC Name: N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: CN1CCN(C)C(c2ccc(Nc3nc(-c4cncc(NC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
• InChI: InChI=1S/C31H33N7O3S/c1-36-12-13-37(2)30(40)27(36)19-8-10-22(11-9-19)33-28-31(41)38(3)18-24(35-28)21-14-23(17-32-16-21)34-29(39)26-15-20-6-4-5-7-25(20)42-26/h8-11,14-18,27H,4-7,12-13H2,1-3H3,(H,33,35)(H,34,39)
• InChIKey: LTDOCWYGMAQBML-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25234138) is N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN1CCN(C)C(c2ccc(Nc3nc(-c4cncc(NC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O.

What is the InChIKey of N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is LTDOCWYGMAQBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3S/c1-36-12-13-37(2)30(40)27(36)19-8-10-22(11-9-19)33-28-31(41)38(3)18-24(35-28)21-14-23(17-32-16-21)34-29(39)26-15-20-6-4-5-7-25(20)42-26/h8-11,14-18,27H,4-7,12-13H2,1-3H3,(H,33,35)(H,34,39).

What are the key properties of N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 583.72 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25234138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).