tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C21H22F2N4O3S — CID 134181131

IUPACtert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCc1cc(-c2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c2ncc(OC(F)F)nc2c1
InChIInChI=1S/C21H22F2N4O3S/c1-11-7-12(17-14(8-11)25-16(9-24-17)29-19(22)23)18-26-13-5-6-27(10-15(13)31-18)20(28)30-21(2,3)4/h7-9,19H,5-6,10H2,1-4H3
InChIKeyZOSUQDHXDCPJGE-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 134181131) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID134181131
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Nametert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCc1cc(-c2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c2ncc(OC(F)F)nc2c1
InChIInChI=1S/C21H22F2N4O3S/c1-11-7-12(17-14(8-11)25-16(9-24-17)29-19(22)23)18-26-13-5-6-27(10-15(13)31-18)20(28)30-21(2,3)4/h7-9,19H,5-6,10H2,1-4H3
InChIKeyZOSUQDHXDCPJGE-UHFFFAOYSA-N
XLogP4.96
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 134181131) is tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is Cc1cc(-c2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c2ncc(OC(F)F)nc2c1.
What is the InChIKey of tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is ZOSUQDHXDCPJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-11-7-12(17-14(8-11)25-16(9-24-17)29-19(22)23)18-26-13-5-6-27(10-15(13)31-18)20(28)30-21(2,3)4/h7-9,19H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 134181131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).