N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide

C47H53N13O7S2 — CID 160682518

IUPACN-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESO=C(NC1CCC1)c1ccc2nc(-c3cccc(NS(=O)(=O)NCCN4CCC(c5cc(C(=O)NC6CCC6)cn6cc(-c7cccc(NS(=O)(=O)NCCc8cnc[nH]8)c7)nc56)OC4)c3)cn2c1
InChIInChI=1S/C47H53N13O7S2/c61-46(52-35-7-3-8-35)33-13-14-44-54-41(27-59(44)25-33)31-5-1-11-37(21-31)57-69(65,66)51-18-20-58-19-16-43(67-30-58)40-23-34(47(62)53-36-9-4-10-36)26-60-28-42(55-45(40)60)32-6-2-12-38(22-32)56-68(63,64)50-17-15-39-24-48-29-49-39/h1-2,5-6,11-14,21-29,35-36,43,50-51,56-57H,3-4,7-10,15-20,30H2,(H,48,49)(H,52,61)(H,53,62)
InChIKeyROIHXSODKBWGAE-UHFFFAOYSA-N
MW976.16 g/mol
LogP4.76
Rot. Bonds19

About N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide

N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 160682518) has the molecular formula C47H53N13O7S2 and a molecular weight of 976.16 g/mol. Its IUPAC name is N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide
PubChem CID160682518
Molecular FormulaC47H53N13O7S2
Molecular Weight976.16 g/mol
Exact Mass975.36
IUPAC NameN-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESO=C(NC1CCC1)c1ccc2nc(-c3cccc(NS(=O)(=O)NCCN4CCC(c5cc(C(=O)NC6CCC6)cn6cc(-c7cccc(NS(=O)(=O)NCCc8cnc[nH]8)c7)nc56)OC4)c3)cn2c1
InChIInChI=1S/C47H53N13O7S2/c61-46(52-35-7-3-8-35)33-13-14-44-54-41(27-59(44)25-33)31-5-1-11-37(21-31)57-69(65,66)51-18-20-58-19-16-43(67-30-58)40-23-34(47(62)53-36-9-4-10-36)26-60-28-42(55-45(40)60)32-6-2-12-38(22-32)56-68(63,64)50-17-15-39-24-48-29-49-39/h1-2,5-6,11-14,21-29,35-36,43,50-51,56-57H,3-4,7-10,15-20,30H2,(H,48,49)(H,52,61)(H,53,62)
InChIKeyROIHXSODKBWGAE-UHFFFAOYSA-N
XLogP4.76
TPSA250.35 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.16
LogP ≤ 54.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide (CID 160682518) is N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide is O=C(NC1CCC1)c1ccc2nc(-c3cccc(NS(=O)(=O)NCCN4CCC(c5cc(C(=O)NC6CCC6)cn6cc(-c7cccc(NS(=O)(=O)NCCc8cnc[nH]8)c7)nc56)OC4)c3)cn2c1.
What is the InChIKey of N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is ROIHXSODKBWGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N13O7S2/c61-46(52-35-7-3-8-35)33-13-14-44-54-41(27-59(44)25-33)31-5-1-11-37(21-31)57-69(65,66)51-18-20-58-19-16-43(67-30-58)40-23-34(47(62)53-36-9-4-10-36)26-60-28-42(55-45(40)60)32-6-2-12-38(22-32)56-68(63,64)50-17-15-39-24-48-29-49-39/h1-2,5-6,11-14,21-29,35-36,43,50-51,56-57H,3-4,7-10,15-20,30H2,(H,48,49)(H,52,61)(H,53,62).
What are the key properties of N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide?
N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 976.16 g/mol, XLogP of 4.76, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-8-[3-[2-[[3-[6-(cyclobutylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]phenyl]sulfamoylamino]ethyl]-1,3-oxazinan-6-yl]-2-[3-[2-(1H-imidazol-5-yl)ethylsulfamoylamino]phenyl]imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 160682518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).