tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C18H19BrFN3O3S — CID 36769198

IUPACtert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc(Br)ccc3F)sc2C1
InChIInChI=1S/C18H19BrFN3O3S/c1-18(2,3)26-17(25)23-7-6-13-14(9-23)27-16(21-13)22-15(24)11-8-10(19)4-5-12(11)20/h4-5,8H,6-7,9H2,1-3H3,(H,21,22,24)
InChIKeyWTPMEXPUOJJPTG-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 36769198) has the molecular formula C18H19BrFN3O3S and a molecular weight of 456.34 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID36769198
Molecular FormulaC18H19BrFN3O3S
Molecular Weight456.34 g/mol
Exact Mass455.03
IUPAC Nametert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc(Br)ccc3F)sc2C1
InChIInChI=1S/C18H19BrFN3O3S/c1-18(2,3)26-17(25)23-7-6-13-14(9-23)27-16(21-13)22-15(24)11-8-10(19)4-5-12(11)20/h4-5,8H,6-7,9H2,1-3H3,(H,21,22,24)
InChIKeyWTPMEXPUOJJPTG-UHFFFAOYSA-N
XLogP4.59
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(2,5-dichlorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631573
tert-butyl 2-[(2,4-dimethylbenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36766598
tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 30601135
tert-butyl 2-[(3,4-dimethylbenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631594
tert-butyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24649996
tert-butyl 2-[(3,6-dichloropyridine-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 46577352
tert-butyl 2-[(6-methylpyridine-3-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36769131
tert-butyl 2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 78896624
tert-butyl 2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631608
tert-butyl 2-[(6-chloropyridine-3-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 33266715
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
2,5-difluoro-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108725651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 36769198) is tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc(Br)ccc3F)sc2C1.
What is the InChIKey of tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is WTPMEXPUOJJPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O3S/c1-18(2,3)26-17(25)23-7-6-13-14(9-23)27-16(21-13)22-15(24)11-8-10(19)4-5-12(11)20/h4-5,8H,6-7,9H2,1-3H3,(H,21,22,24).
What are the key properties of tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 456.34 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 36769198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).