tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate

C25H30N6O5S2 — CID 170974759

IUPACtert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate
SMILESCNS(=O)(=O)c1sc(N2CCCN(c3ccc(-c4cccc(NC(=O)OC(C)(C)C)n4)cc3)C2=O)nc1C
InChIInChI=1S/C25H30N6O5S2/c1-16-21(38(34,35)26-5)37-22(27-16)31-15-7-14-30(24(31)33)18-12-10-17(11-13-18)19-8-6-9-20(28-19)29-23(32)36-25(2,3)4/h6,8-13,26H,7,14-15H2,1-5H3,(H,28,29,32)
InChIKeyVSSXZEUNPLHAFH-UHFFFAOYSA-N
MW558.69 g/mol
LogP4.61
Rot. Bonds6

About tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate (PubChem CID 170974759) has the molecular formula C25H30N6O5S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate
PubChem CID170974759
Molecular FormulaC25H30N6O5S2
Molecular Weight558.69 g/mol
Exact Mass558.17
IUPAC Nametert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate
SMILESCNS(=O)(=O)c1sc(N2CCCN(c3ccc(-c4cccc(NC(=O)OC(C)(C)C)n4)cc3)C2=O)nc1C
InChIInChI=1S/C25H30N6O5S2/c1-16-21(38(34,35)26-5)37-22(27-16)31-15-7-14-30(24(31)33)18-12-10-17(11-13-18)19-8-6-9-20(28-19)29-23(32)36-25(2,3)4/h6,8-13,26H,7,14-15H2,1-5H3,(H,28,29,32)
InChIKeyVSSXZEUNPLHAFH-UHFFFAOYSA-N
XLogP4.61
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate (CID 170974759) is tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate is CNS(=O)(=O)c1sc(N2CCCN(c3ccc(-c4cccc(NC(=O)OC(C)(C)C)n4)cc3)C2=O)nc1C.
What is the InChIKey of tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate?
The InChIKey is VSSXZEUNPLHAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5S2/c1-16-21(38(34,35)26-5)37-22(27-16)31-15-7-14-30(24(31)33)18-12-10-17(11-13-18)19-8-6-9-20(28-19)29-23(32)36-25(2,3)4/h6,8-13,26H,7,14-15H2,1-5H3,(H,28,29,32).
What are the key properties of tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate has a molecular weight of 558.69 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-[3-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 170974759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).