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

C32H34N6O3S — CID 25234978

IUPACN-[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)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H34N6O3S/c1-36-15-16-37(2)31(40)28(36)20-11-13-23(14-12-20)33-29-32(41)38(3)19-25(35-29)21-8-6-9-24(17-21)34-30(39)27-18-22-7-4-5-10-26(22)42-27/h6,8-9,11-14,17-19,28H,4-5,7,10,15-16H2,1-3H3,(H,33,35)(H,34,39)
InChIKeyRAYABIUAYLVIIX-UHFFFAOYSA-N
MW582.73 g/mol
LogP4.83
Rot. Bonds6

About 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

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 (PubChem CID 25234978) has the molecular formula C32H34N6O3S and a molecular weight of 582.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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 CID25234978
Molecular FormulaC32H34N6O3S
Molecular Weight582.73 g/mol
Exact Mass582.24
IUPAC NameN-[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)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H34N6O3S/c1-36-15-16-37(2)31(40)28(36)20-11-13-23(14-12-20)33-29-32(41)38(3)19-25(35-29)21-8-6-9-24(17-21)34-30(39)27-18-22-7-4-5-10-26(22)42-27/h6,8-9,11-14,17-19,28H,4-5,7,10,15-16H2,1-3H3,(H,33,35)(H,34,39)
InChIKeyRAYABIUAYLVIIX-UHFFFAOYSA-N
XLogP4.83
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 54.83
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]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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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
4-[(4-methyl-3-oxoquinoxalin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 11292222
4-(4,6-Dimethyl-3-oxo-3,4-dihydro-quinoxalin-2-ylamino)-N-thiophen-2-ylmethyl-benzamide
CID 11475200
4-(4-Ethyl-3-oxo-3,4-dihydro-quinoxalin-2-ylamino)-N-thiophen-2-ylmethyl-benzamide
CID 11774080
4-[3-Oxo-4-(2-piperidin-1-yl-ethyl)-3,4-dihydro-quinoxalin-2-ylamino]-N-thiophen-2-ylmethyl-benzamide
CID 11785069
5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide
CID 11851580
N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 11851879
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

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]phenyl]-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]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25234978) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C)C(c2ccc(Nc3nc(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4)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]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is RAYABIUAYLVIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3S/c1-36-15-16-37(2)31(40)28(36)20-11-13-23(14-12-20)33-29-32(41)38(3)19-25(35-29)21-8-6-9-24(17-21)34-30(39)27-18-22-7-4-5-10-26(22)42-27/h6,8-9,11-14,17-19,28H,4-5,7,10,15-16H2,1-3H3,(H,33,35)(H,34,39).
What are the key properties of 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?
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 has a molecular weight of 582.73 g/mol, XLogP of 4.83, 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]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25234978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).