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

C31H32FN7O3S — CID 25234453

IUPACN-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)n3)cn(C)c2=O)cc1
InChIInChI=1S/C31H32FN7O3S/c1-3-39-15-14-33-30(41)26(39)18-8-10-20(11-9-18)34-28-31(42)38(2)17-23(36-28)22-13-12-21(32)27(35-22)37-29(40)25-16-19-6-4-5-7-24(19)43-25/h8-13,16-17,26H,3-7,14-15H2,1-2H3,(H,33,41)(H,34,36)(H,35,37,40)
InChIKeyNWOMRMQBFVWNFP-UHFFFAOYSA-N
MW601.71 g/mol
LogP4.41
Rot. Bonds7

About N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 25234453) has the molecular formula C31H32FN7O3S and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID25234453
Molecular FormulaC31H32FN7O3S
Molecular Weight601.71 g/mol
Exact Mass601.23
IUPAC NameN-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)n3)cn(C)c2=O)cc1
InChIInChI=1S/C31H32FN7O3S/c1-3-39-15-14-33-30(41)26(39)18-8-10-20(11-9-18)34-28-31(42)38(2)17-23(36-28)22-13-12-21(32)27(35-22)37-29(40)25-16-19-6-4-5-7-24(19)43-25/h8-13,16-17,26H,3-7,14-15H2,1-2H3,(H,33,41)(H,34,36)(H,35,37,40)
InChIKeyNWOMRMQBFVWNFP-UHFFFAOYSA-N
XLogP4.41
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

N-[1-[[(2R)-1-oxo-1-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 10122346
6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237168
4-(4-Methyl-3-oxo-3,4-dihydro-pyrido[2,3-b]pyrazin-2-ylamino)-N-thiophen-2-ylmethyl-benzamide
CID 11200159
N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917420
N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 69599704
N-(3-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
CID 3457990
N-{3-[4-(2-Fluorophenyl)piperazin-1-YL]propyl}-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011625
US10577360, Example 129
CID 132010189
N-[2-(4-acetamidophenyl)ethyl]-2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carboxamide
CID 150353293
Benzothiophen-2-yl-[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]methanone
CID 455388
N-[7-[2-(dimethylamino)ethylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-1-benzothiophene-2-carboxamide
CID 127052383
4-acetamido-N-(3-amino-6-thiophen-2-yl-2-pyridinyl)benzamide
CID 145982024

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25234453) is N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)n3)cn(C)c2=O)cc1.
What is the InChIKey of N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is NWOMRMQBFVWNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O3S/c1-3-39-15-14-33-30(41)26(39)18-8-10-20(11-9-18)34-28-31(42)38(2)17-23(36-28)22-13-12-21(32)27(35-22)37-29(40)25-16-19-6-4-5-7-24(19)43-25/h8-13,16-17,26H,3-7,14-15H2,1-2H3,(H,33,41)(H,34,36)(H,35,37,40).
What are the key properties of N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 601.71 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25234453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).