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

C32H32F2N6O3S — CID 25234132

IUPACN-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C)C(c2ccc(Nc3nc(-c4cc(F)cc(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H32F2N6O3S/c1-38-12-13-39(2)31(42)28(38)18-8-10-21(11-9-18)35-29-32(43)40(3)17-24(36-29)22-15-20(33)16-23(27(22)34)37-30(41)26-14-19-6-4-5-7-25(19)44-26/h8-11,14-17,28H,4-7,12-13H2,1-3H3,(H,35,36)(H,37,41)
InChIKeySQKVSRQCXXJKNZ-UHFFFAOYSA-N
MW618.71 g/mol
LogP5.11
Rot. Bonds6

About N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,5-difluorophenyl]-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]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 25234132) has the molecular formula C32H32F2N6O3S and a molecular weight of 618.71 g/mol. Its IUPAC name is N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,5-difluorophenyl]-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]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID25234132
Molecular FormulaC32H32F2N6O3S
Molecular Weight618.71 g/mol
Exact Mass618.22
IUPAC NameN-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C)C(c2ccc(Nc3nc(-c4cc(F)cc(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H32F2N6O3S/c1-38-12-13-39(2)31(42)28(38)18-8-10-21(11-9-18)35-29-32(43)40(3)17-24(36-29)22-15-20(33)16-23(27(22)34)37-30(41)26-14-19-6-4-5-7-25(19)44-26/h8-11,14-17,28H,4-7,12-13H2,1-3H3,(H,35,36)(H,37,41)
InChIKeySQKVSRQCXXJKNZ-UHFFFAOYSA-N
XLogP5.11
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 55.11
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]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;ethane
CID 143781058
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
3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one
CID 157393421
4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate
CID 122437537
N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 153426440
N-[3-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234289
N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 143781070
1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide
CID 66899563
5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one
CID 118728357
N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 25234449
1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide
CID 58728983
5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 58729006

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]-2,5-difluorophenyl]-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]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25234132) is N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,5-difluorophenyl]-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]-2,5-difluorophenyl]-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]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN1CCN(C)C(c2ccc(Nc3nc(-c4cc(F)cc(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]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SQKVSRQCXXJKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O3S/c1-38-12-13-39(2)31(42)28(38)18-8-10-21(11-9-18)35-29-32(43)40(3)17-24(36-29)22-15-20(33)16-23(27(22)34)37-30(41)26-14-19-6-4-5-7-25(19)44-26/h8-11,14-17,28H,4-7,12-13H2,1-3H3,(H,35,36)(H,37,41).
What are the key properties of N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,5-difluorophenyl]-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]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 618.71 g/mol, XLogP of 5.11, 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]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25234132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).