ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate

C42H48N10O5S2 — CID 167520292

IUPACethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(S(=O)(=O)NC(=O)c3nc(N(C)c4cc(C)c(Nc5nc6ccccc6s5)nn4)ccc3-c3cnn(CC(C)(C)C)c3C)cc2)CC1
InChIInChI=1S/C42H48N10O5S2/c1-8-57-40(54)28-19-21-51(22-20-28)29-13-15-30(16-14-29)59(55,56)49-39(53)37-31(32-24-43-52(27(32)3)25-42(4,5)6)17-18-35(45-37)50(7)36-23-26(2)38(48-47-36)46-41-44-33-11-9-10-12-34(33)58-41/h9-18,23-24,28H,8,19-22,25H2,1-7H3,(H,49,53)(H,44,46,48)
InChIKeyIKDCKOQSHPHUQV-UHFFFAOYSA-N
MW837.04 g/mol
LogP7.42
Rot. Bonds12

About ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate (PubChem CID 167520292) has the molecular formula C42H48N10O5S2 and a molecular weight of 837.04 g/mol. Its IUPAC name is ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
PubChem CID167520292
Molecular FormulaC42H48N10O5S2
Molecular Weight837.04 g/mol
Exact Mass836.33
IUPAC Nameethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(S(=O)(=O)NC(=O)c3nc(N(C)c4cc(C)c(Nc5nc6ccccc6s5)nn4)ccc3-c3cnn(CC(C)(C)C)c3C)cc2)CC1
InChIInChI=1S/C42H48N10O5S2/c1-8-57-40(54)28-19-21-51(22-20-28)29-13-15-30(16-14-29)59(55,56)49-39(53)37-31(32-24-43-52(27(32)3)25-42(4,5)6)17-18-35(45-37)50(7)36-23-26(2)38(48-47-36)46-41-44-33-11-9-10-12-34(33)58-41/h9-18,23-24,28H,8,19-22,25H2,1-7H3,(H,49,53)(H,44,46,48)
InChIKeyIKDCKOQSHPHUQV-UHFFFAOYSA-N
XLogP7.42
TPSA177.43 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.04
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid
CID 167520125
ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 167520485
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 167520844
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 167089145
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 155593032
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[3-[2-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 155593064
5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid
CID 175846751
N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
CID 167520806
benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate
CID 167520166
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
CID 176788422
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate
CID 155593131
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
CID 176788323

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate (CID 167520292) is ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(S(=O)(=O)NC(=O)c3nc(N(C)c4cc(C)c(Nc5nc6ccccc6s5)nn4)ccc3-c3cnn(CC(C)(C)C)c3C)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate?
The InChIKey is IKDCKOQSHPHUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N10O5S2/c1-8-57-40(54)28-19-21-51(22-20-28)29-13-15-30(16-14-29)59(55,56)49-39(53)37-31(32-24-43-52(27(32)3)25-42(4,5)6)17-18-35(45-37)50(7)36-23-26(2)38(48-47-36)46-41-44-33-11-9-10-12-34(33)58-41/h9-18,23-24,28H,8,19-22,25H2,1-7H3,(H,49,53)(H,44,46,48).
What are the key properties of ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate?
ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate has a molecular weight of 837.04 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 167520292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).