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

C33H36N6O3S — CID 166625807

IUPACN-[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
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3CN(C)CC(=O)N3C)cc2)n1
InChIInChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-32(41)29-16-22-8-5-6-11-28(22)43-29)26-17-38(3)33(42)31(35-26)34-23-14-12-21(13-15-23)27-18-37(2)19-30(40)39(27)4/h7,9-10,12-17,27H,5-6,8,11,18-19H2,1-4H3,(H,34,35)(H,36,41)
InChIKeyCQPRNVGKMHMUEF-UHFFFAOYSA-N
MW596.76 g/mol
LogP5.14
Rot. Bonds6

About 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

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 (PubChem CID 166625807) has the molecular formula C33H36N6O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID166625807
Molecular FormulaC33H36N6O3S
Molecular Weight596.76 g/mol
Exact Mass596.26
IUPAC NameN-[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
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3CN(C)CC(=O)N3C)cc2)n1
InChIInChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-32(41)29-16-22-8-5-6-11-28(22)43-29)26-17-38(3)33(42)31(35-26)34-23-14-12-21(13-15-23)27-18-37(2)19-30(40)39(27)4/h7,9-10,12-17,27H,5-6,8,11,18-19H2,1-4H3,(H,34,35)(H,36,41)
InChIKeyCQPRNVGKMHMUEF-UHFFFAOYSA-N
XLogP5.14
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3CN(C)CC(=O)N3C)cc2)n1.
What is the InChIKey of 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?
The InChIKey is CQPRNVGKMHMUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-32(41)29-16-22-8-5-6-11-28(22)43-29)26-17-38(3)33(42)31(35-26)34-23-14-12-21(13-15-23)27-18-37(2)19-30(40)39(27)4/h7,9-10,12-17,27H,5-6,8,11,18-19H2,1-4H3,(H,34,35)(H,36,41).
What are the key properties of 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?
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 has a molecular weight of 596.76 g/mol, XLogP of 5.14, 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-6-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 166625807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).