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

C28H39N7O5S2 — CID 123762495

IUPACtert-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
SMILESCc1cc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cn3nc(N4CCC(NC(=O)OC(C)(C)C)C4)c(C)cc3n2)s1
InChIInChI=1S/C28H39N7O5S2/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/h13-14,16,19,22,32H,7-12,15H2,1-6H3,(H,29,37)
InChIKeyXZZSNPQAVAFYOC-UHFFFAOYSA-N
MW617.80 g/mol
LogP4.25
Rot. Bonds6

About 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

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 (PubChem CID 123762495) has the molecular formula C28H39N7O5S2 and a molecular weight of 617.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123762495
Molecular FormulaC28H39N7O5S2
Molecular Weight617.80 g/mol
Exact Mass617.25
IUPAC Nametert-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
SMILESCc1cc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cn3nc(N4CCC(NC(=O)OC(C)(C)C)C4)c(C)cc3n2)s1
InChIInChI=1S/C28H39N7O5S2/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/h13-14,16,19,22,32H,7-12,15H2,1-6H3,(H,29,37)
InChIKeyXZZSNPQAVAFYOC-UHFFFAOYSA-N
XLogP4.25
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.80
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-8-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 145966266
US10100058, Example 181
CID 134539648
US10100058, Example 197
CID 134539896
US10100058, Example 179
CID 134539926
US10100058, Example 242
CID 134540012
US10100058, Example 167
CID 134540194
US10100058, Example 177
CID 134558437
US10100058, Example 187
CID 134558445
US10100058, Example 178
CID 134539465
Tert-butyl 3-[[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)thiophene-2-carbonyl]amino]piperidine-1-carboxylate
CID 169552468
Tert-butyl 4-[5-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)carbamoyl]-4-fluorothiophen-2-yl]-2-methylpiperidine-1-carboxylate
CID 168725246
tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate
CID 170554640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cn3nc(N4CCC(NC(=O)OC(C)(C)C)C4)c(C)cc3n2)s1.
What is the InChIKey of 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?
The InChIKey is XZZSNPQAVAFYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O5S2/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/h13-14,16,19,22,32H,7-12,15H2,1-6H3,(H,29,37).
What are the key properties of 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?
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 has a molecular weight of 617.80 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123762495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).