tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate

C21H29N3O3S — CID 143870245

IUPACtert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
SMILESCCN(CC)c1ccc(-c2nc3c(s2)C(O)CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C21H29N3O3S/c1-6-23(7-2)15-10-8-14(9-11-15)19-22-16-12-24(13-17(25)18(16)28-19)20(26)27-21(3,4)5/h8-11,17,25H,6-7,12-13H2,1-5H3
InChIKeyQKHXOBUAHNMHFX-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.44
Rot. Bonds4

About tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 143870245) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
PubChem CID143870245
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nametert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
SMILESCCN(CC)c1ccc(-c2nc3c(s2)C(O)CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C21H29N3O3S/c1-6-23(7-2)15-10-8-14(9-11-15)19-22-16-12-24(13-17(25)18(16)28-19)20(26)27-21(3,4)5/h8-11,17,25H,6-7,12-13H2,1-5H3
InChIKeyQKHXOBUAHNMHFX-UHFFFAOYSA-N
XLogP4.44
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate (CID 143870245) is tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate is CCN(CC)c1ccc(-c2nc3c(s2)C(O)CN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is QKHXOBUAHNMHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-6-23(7-2)15-10-8-14(9-11-15)19-22-16-12-24(13-17(25)18(16)28-19)20(26)27-21(3,4)5/h8-11,17,25H,6-7,12-13H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(diethylamino)phenyl]-7-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 143870245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).