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

C30H42N8O2S — CID 134355160

IUPACN-[(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
SMILESCC1CC(N2CCN(C)CC2)=CN=C1Nc1cc(N2CCC[C@@H](NC(=O)c3cc4c(s3)CCCC4)C2)nn(C)c1=O
InChIInChI=1S/C30H42N8O2S/c1-20-15-23(37-13-11-35(2)12-14-37)18-31-28(20)33-24-17-27(34-36(3)30(24)40)38-10-6-8-22(19-38)32-29(39)26-16-21-7-4-5-9-25(21)41-26/h16-18,20,22H,4-15,19H2,1-3H3,(H,31,33)(H,32,39)/t20?,22-/m1/s1
InChIKeyCGBXFAJKJFFDJC-LWMIZPGFSA-N
MW578.79 g/mol
LogP3.06
Rot. Bonds5

About 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

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 (PubChem CID 134355160) has the molecular formula C30H42N8O2S and a molecular weight of 578.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID134355160
Molecular FormulaC30H42N8O2S
Molecular Weight578.79 g/mol
Exact Mass578.32
IUPAC NameN-[(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
SMILESCC1CC(N2CCN(C)CC2)=CN=C1Nc1cc(N2CCC[C@@H](NC(=O)c3cc4c(s3)CCCC4)C2)nn(C)c1=O
InChIInChI=1S/C30H42N8O2S/c1-20-15-23(37-13-11-35(2)12-14-37)18-31-28(20)33-24-17-27(34-36(3)30(24)40)38-10-6-8-22(19-38)32-29(39)26-16-21-7-4-5-9-25(21)41-26/h16-18,20,22H,4-15,19H2,1-3H3,(H,31,33)(H,32,39)/t20?,22-/m1/s1
InChIKeyCGBXFAJKJFFDJC-LWMIZPGFSA-N
XLogP3.06
TPSA98.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]piperidin-3-yl]-1-benzothiophene-2-carboxamide
CID 77290114
N-[(3S)-1-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1H-imidazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46239417
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-(4-oxocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43652917
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-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 126779994
N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 95172740
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
N-(2-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 120600778
3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 66031724
N-piperidin-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 119425525

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(N2CCN(C)CC2)=CN=C1Nc1cc(N2CCC[C@@H](NC(=O)c3cc4c(s3)CCCC4)C2)nn(C)c1=O.
What is the InChIKey of 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?
The InChIKey is CGBXFAJKJFFDJC-LWMIZPGFSA-N. The full InChI is InChI=1S/C30H42N8O2S/c1-20-15-23(37-13-11-35(2)12-14-37)18-31-28(20)33-24-17-27(34-36(3)30(24)40)38-10-6-8-22(19-38)32-29(39)26-16-21-7-4-5-9-25(21)41-26/h16-18,20,22H,4-15,19H2,1-3H3,(H,31,33)(H,32,39)/t20?,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 578.79 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134355160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).