N-[3-[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 25206375

IUPACN-[3-[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(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H33FN6O3S/c1-37-15-16-38(2)31(41)28(37)19-11-13-21(14-12-19)34-29-32(42)39(3)18-24(35-29)22-8-6-9-23(27(22)33)36-30(40)26-17-20-7-4-5-10-25(20)43-26/h6,8-9,11-14,17-18,28H,4-5,7,10,15-16H2,1-3H3,(H,34,35)(H,36,40)
InChIKeyCWJGFAKENKXHPE-UHFFFAOYSA-N
MW600.72 g/mol
LogP4.97
Rot. Bonds6

About N-[3-[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-[3-[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 25206375) has the molecular formula C32H33FN6O3S and a molecular weight of 600.72 g/mol. Its IUPAC name is N-[3-[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-[3-[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 CID25206375
Molecular FormulaC32H33FN6O3S
Molecular Weight600.72 g/mol
Exact Mass600.23
IUPAC NameN-[3-[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(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H33FN6O3S/c1-37-15-16-38(2)31(41)28(37)19-11-13-21(14-12-19)34-29-32(42)39(3)18-24(35-29)22-8-6-9-23(27(22)33)36-30(40)26-17-20-7-4-5-10-25(20)43-26/h6,8-9,11-14,17-18,28H,4-5,7,10,15-16H2,1-3H3,(H,34,35)(H,36,40)
InChIKeyCWJGFAKENKXHPE-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-[3-[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-[3-[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-[3-[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 25206375) is N-[3-[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-[3-[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-[3-[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(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of N-[3-[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 CWJGFAKENKXHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3S/c1-37-15-16-38(2)31(41)28(37)19-11-13-21(14-12-19)34-29-32(42)39(3)18-24(35-29)22-8-6-9-23(27(22)33)36-30(40)26-17-20-7-4-5-10-25(20)43-26/h6,8-9,11-14,17-18,28H,4-5,7,10,15-16H2,1-3H3,(H,34,35)(H,36,40).
What are the key properties of N-[3-[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-[3-[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-[3-[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 25206375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).