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

C32H33FN6O3S — CID 25235171

IUPACN-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H33FN6O3S/c1-37-14-15-38(2)31(41)28(37)19-8-11-22(12-9-19)34-29-32(42)39(3)18-25(35-29)20-10-13-23(33)24(16-20)36-30(40)27-17-21-6-4-5-7-26(21)43-27/h8-13,16-18,28H,4-7,14-15H2,1-3H3,(H,34,35)(H,36,40)
InChIKeyZGWZMIIQVITDKD-UHFFFAOYSA-N
MW600.72 g/mol
LogP4.97
Rot. Bonds6

About N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-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]-2-fluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 25235171) has the molecular formula C32H33FN6O3S and a molecular weight of 600.72 g/mol. Its IUPAC name is N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID25235171
Molecular FormulaC32H33FN6O3S
Molecular Weight600.72 g/mol
Exact Mass600.23
IUPAC NameN-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H33FN6O3S/c1-37-14-15-38(2)31(41)28(37)19-8-11-22(12-9-19)34-29-32(42)39(3)18-25(35-29)20-10-13-23(33)24(16-20)36-30(40)27-17-21-6-4-5-7-26(21)43-27/h8-13,16-18,28H,4-7,14-15H2,1-3H3,(H,34,35)(H,36,40)
InChIKeyZGWZMIIQVITDKD-UHFFFAOYSA-N
XLogP4.97
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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]-2-fluorophenyl]-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]-2-fluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25235171) is N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-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]-2-fluorophenyl]-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]-2-fluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(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]-2-fluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZGWZMIIQVITDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3S/c1-37-14-15-38(2)31(41)28(37)19-8-11-22(12-9-19)34-29-32(42)39(3)18-25(35-29)20-10-13-23(33)24(16-20)36-30(40)27-17-21-6-4-5-7-26(21)43-27/h8-13,16-18,28H,4-7,14-15H2,1-3H3,(H,34,35)(H,36,40).
What are the key properties of N-[5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-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]-2-fluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 600.72 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-fluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25235171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).