methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate

C17H21N3O4S2 — CID 126506350

IUPACmethyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)Cc2nc3c(s2)CN(C)CC3)cc1
InChIInChI=1S/C17H21N3O4S2/c1-20-8-7-14-15(10-20)25-16(19-14)11-26(22,23)18-9-12-3-5-13(6-4-12)17(21)24-2/h3-6,18H,7-11H2,1-2H3
InChIKeyRIEJYCIEVNDMGC-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.54
Rot. Bonds6

About methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate

methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate (PubChem CID 126506350) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate
PubChem CID126506350
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Namemethyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)Cc2nc3c(s2)CN(C)CC3)cc1
InChIInChI=1S/C17H21N3O4S2/c1-20-8-7-14-15(10-20)25-16(19-14)11-26(22,23)18-9-12-3-5-13(6-4-12)17(21)24-2/h3-6,18H,7-11H2,1-2H3
InChIKeyRIEJYCIEVNDMGC-UHFFFAOYSA-N
XLogP1.54
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate with MolForge

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Related Compounds

ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate
CID 145239324
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
CID 99972348
methyl 4-[(2-acetamido-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]benzoate
CID 90525321
methyl 3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
CID 80556382
methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate
CID 126506779
1-[(4-chlorophenyl)methyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 108899284
methyl 4-[[2-(cyclopropanecarbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methyl]benzoate
CID 90525792
methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate
CID 92675005
4-[bis(2-methoxyethyl)sulfamoyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 44827026
methyl 4-[[2-(furan-3-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methyl]benzoate
CID 90531798
4-(diethylaminomethyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 55650727
methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
CID 140904101

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate (CID 126506350) is methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate is COC(=O)c1ccc(CNS(=O)(=O)Cc2nc3c(s2)CN(C)CC3)cc1.
What is the InChIKey of methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate?
The InChIKey is RIEJYCIEVNDMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-20-8-7-14-15(10-20)25-16(19-14)11-26(22,23)18-9-12-3-5-13(6-4-12)17(21)24-2/h3-6,18H,7-11H2,1-2H3.
What are the key properties of methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate?
methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate has a molecular weight of 395.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate is sourced from PubChem (CID 126506350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).