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

C32H33ClN6O3S — CID 25234524

IUPACN-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C)C(c2ccc(Nc3nc(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4Cl)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H33ClN6O3S/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)
InChIKeyNTIUJPKOSDQHQP-UHFFFAOYSA-N
MW617.18 g/mol
LogP5.48
Rot. Bonds6

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

N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 25234524) has the molecular formula C32H33ClN6O3S and a molecular weight of 617.18 g/mol. Its IUPAC name is N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID25234524
Molecular FormulaC32H33ClN6O3S
Molecular Weight617.18 g/mol
Exact Mass616.20
IUPAC NameN-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C)C(c2ccc(Nc3nc(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4Cl)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H33ClN6O3S/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)
InChIKeyNTIUJPKOSDQHQP-UHFFFAOYSA-N
XLogP5.48
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.18
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

Gdc 0834
CID 25234918
N-[3-[6-[4-(1,4-dimethyl-6-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 166625807
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
N-[2-chloro-5-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234052
N-[6-chloro-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
CID 25234136
N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234139
N-[3-(6-{4-[(2S)-1,4-Dimethyl-3-oxopiperazin-2-yl]anilino}-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234917
N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234978
N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25235043
N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-dimethylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25235106
GDC-0834 Racemate
CID 25235170
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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25234524) is N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN1CCN(C)C(c2ccc(Nc3nc(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4Cl)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is NTIUJPKOSDQHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O3S/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-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 617.18 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25234524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).