tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate

C22H19N5O2S — CID 144889006

IUPACtert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)c1ncc(C#Cc2cnc3cccnn23)s1
InChIInChI=1S/C22H19N5O2S/c1-22(2,3)29-21(28)26(16-8-5-4-6-9-16)20-24-15-18(30-20)12-11-17-14-23-19-10-7-13-25-27(17)19/h4-10,13-15H,1-3H3
InChIKeyTWWFMOHIFOEBOL-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate

tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate (PubChem CID 144889006) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate
PubChem CID144889006
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Nametert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)c1ncc(C#Cc2cnc3cccnn23)s1
InChIInChI=1S/C22H19N5O2S/c1-22(2,3)29-21(28)26(16-8-5-4-6-9-16)20-24-15-18(30-20)12-11-17-14-23-19-10-7-13-25-27(17)19/h4-10,13-15H,1-3H3
InChIKeyTWWFMOHIFOEBOL-UHFFFAOYSA-N
XLogP4.66
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride
CID 139270206
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate
CID 7022399
tert-butyl 2-imidazo[1,2-b]pyridazin-3-ylpyridine-4-carboxylate
CID 139447993
tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541425
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
tert-butyl N-imidazo[1,2-a]pyridin-5-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10520632
1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea
CID 123998810
tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate
CID 102541375
tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate
CID 142724154
tert-butyl N-[(E,2S)-5-imidazo[1,2-b]pyridazin-3-ylpent-4-en-2-yl]carbamate
CID 178023884
tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate
CID 58661890
N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 118013022

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate (CID 144889006) is tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate is CC(C)(C)OC(=O)N(c1ccccc1)c1ncc(C#Cc2cnc3cccnn23)s1.
What is the InChIKey of tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate?
The InChIKey is TWWFMOHIFOEBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-22(2,3)29-21(28)26(16-8-5-4-6-9-16)20-24-15-18(30-20)12-11-17-14-23-19-10-7-13-25-27(17)19/h4-10,13-15H,1-3H3.
What are the key properties of tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate?
tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate has a molecular weight of 417.49 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,3-thiazol-2-yl]-N-phenylcarbamate is sourced from PubChem (CID 144889006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).