N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide

C24H27N7O2S — CID 77290114

IUPACN-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(Nc2cc(N3CCCC(NC(=O)c4cc5ccccc5s4)C3)nn(C)c2=O)nn1C
InChIInChI=1S/C24H27N7O2S/c1-15-11-21(27-29(15)2)26-18-13-22(28-30(3)24(18)33)31-10-6-8-17(14-31)25-23(32)20-12-16-7-4-5-9-19(16)34-20/h4-5,7,9,11-13,17H,6,8,10,14H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyLCOUXTVVKMMBPQ-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.18
Rot. Bonds5

About N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide

N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 77290114) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID77290114
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC NameN-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(Nc2cc(N3CCCC(NC(=O)c4cc5ccccc5s4)C3)nn(C)c2=O)nn1C
InChIInChI=1S/C24H27N7O2S/c1-15-11-21(27-29(15)2)26-18-13-22(28-30(3)24(18)33)31-10-6-8-17(14-31)25-23(32)20-12-16-7-4-5-9-19(16)34-20/h4-5,7,9,11-13,17H,6,8,10,14H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyLCOUXTVVKMMBPQ-UHFFFAOYSA-N
XLogP3.18
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide
CID 58540342
4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide
CID 67428510
N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
CID 58540120
N-[(3R)-1-[1-methyl-5-[[3-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-2-yl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134355160
N-[1-[2-[(1,5-dimethylpyrazol-3-yl)amino]-1,3-oxazol-5-yl]piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 75182888
N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 172899622
4-tert-butyl-N-[1-[1-methyl-5-[(3-methyl-1-piperidin-4-yl-2H-pyridin-4-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide
CID 143997197
1-(1,5-dimethylpyrazol-3-yl)-3-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]urea
CID 97329029
5-acetyl-N-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 26320561
5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 45228990
N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536632
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 45197201

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide (CID 77290114) is N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide is Cc1cc(Nc2cc(N3CCCC(NC(=O)c4cc5ccccc5s4)C3)nn(C)c2=O)nn1C.
What is the InChIKey of N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is LCOUXTVVKMMBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-15-11-21(27-29(15)2)26-18-13-22(28-30(3)24(18)33)31-10-6-8-17(14-31)25-23(32)20-12-16-7-4-5-9-19(16)34-20/h4-5,7,9,11-13,17H,6,8,10,14H2,1-3H3,(H,25,32)(H,26,27).
What are the key properties of N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide?
N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 77290114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).