tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid

C56H80N14O11S4 — CID 159583126

IUPACtert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(C)cc3n2)s1.Cc1cc(NS(C)(=O)=O)c(C(=O)O)s1.Cc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H39N7O5S2.C21H32N6O2.C7H9NO4S2/c1-17-13-23-30-21(16-35(23)31-25(17)33-12-10-19(15-33)29-27(37)40-28(3,4)5)22-9-7-8-11-34(22)26(36)24-20(14-18(2)41-24)32-42(6,38)39;1-14-11-18-24-17(16-7-5-6-9-22-16)13-27(18)25-19(14)26-10-8-15(12-26)23-20(28)29-21(2,3)4;1-4-3-5(8-14(2,11)12)6(13-4)7(9)10/h13-14,16,19,22,32H,7-12,15H2,1-6H3,(H,29,37);11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);3,8H,1-2H3,(H,9,10)/t19-,22-;15-,16-;/m00./s1
InChIKeyMJGRNUMUPNXLOE-VWVPYOIHSA-N
MW1253.61 g/mol
LogP8.33
Rot. Bonds12

About tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid

tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid (PubChem CID 159583126) has the molecular formula C56H80N14O11S4 and a molecular weight of 1253.61 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid
PubChem CID159583126
Molecular FormulaC56H80N14O11S4
Molecular Weight1253.61 g/mol
Exact Mass1252.50
IUPAC Nametert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(C)cc3n2)s1.Cc1cc(NS(C)(=O)=O)c(C(=O)O)s1.Cc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H39N7O5S2.C21H32N6O2.C7H9NO4S2/c1-17-13-23-30-21(16-35(23)31-25(17)33-12-10-19(15-33)29-27(37)40-28(3,4)5)22-9-7-8-11-34(22)26(36)24-20(14-18(2)41-24)32-42(6,38)39;1-14-11-18-24-17(16-7-5-6-9-22-16)13-27(18)25-19(14)26-10-8-15(12-26)23-20(28)29-21(2,3)4;1-4-3-5(8-14(2,11)12)6(13-4)7(9)10/h13-14,16,19,22,32H,7-12,15H2,1-6H3,(H,29,37);11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);3,8H,1-2H3,(H,9,10)/t19-,22-;15-,16-;/m00./s1
InChIKeyMJGRNUMUPNXLOE-VWVPYOIHSA-N
XLogP8.33
TPSA305.50 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.61
LogP ≤ 58.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 89849892
tert-butyl N-[1-[2-[1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 123762495
tert-butyl N-[1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 139420242
tert-butyl N-methylcarbamate;N-[5-methyl-2-[2-(7-methyl-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carbonyl]thiophen-3-yl]methanesulfinamide
CID 145657099
tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid
CID 159368042
5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid
CID 159410895
5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide;methane;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid
CID 159905601
tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;methane;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid
CID 160134764
N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide;tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 160192273
Lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide
CID 160549906

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid?
The IUPAC name of tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid (CID 159583126) is tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid is Cc1cc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(C)cc3n2)s1.Cc1cc(NS(C)(=O)=O)c(C(=O)O)s1.Cc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid?
The InChIKey is MJGRNUMUPNXLOE-VWVPYOIHSA-N. The full InChI is InChI=1S/C28H39N7O5S2.C21H32N6O2.C7H9NO4S2/c1-17-13-23-30-21(16-35(23)31-25(17)33-12-10-19(15-33)29-27(37)40-28(3,4)5)22-9-7-8-11-34(22)26(36)24-20(14-18(2)41-24)32-42(6,38)39;1-14-11-18-24-17(16-7-5-6-9-22-16)13-27(18)25-19(14)26-10-8-15(12-26)23-20(28)29-21(2,3)4;1-4-3-5(8-14(2,11)12)6(13-4)7(9)10/h13-14,16,19,22,32H,7-12,15H2,1-6H3,(H,29,37);11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);3,8H,1-2H3,(H,9,10)/t19-,22-;15-,16-;/m00./s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid?
tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid has a molecular weight of 1253.61 g/mol, XLogP of 8.33, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-[(2S)-1-[3-(methanesulfonamido)-5-methylthiophene-2-carbonyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;3-(methanesulfonamido)-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 159583126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).