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

C21H24N4O4S — CID 166412120

IUPACtert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C21H24N4O4S/c1-5-17(26)22-14-8-6-7-13(11-14)18(27)24-19-23-15-9-10-25(12-16(15)30-19)20(28)29-21(2,3)4/h5-8,11H,1,9-10,12H2,2-4H3,(H,22,26)(H,23,24,27)
InChIKeyLELHPQKIFLQDFZ-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.81
Rot. Bonds4

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

tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 166412120) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID166412120
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nametert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C21H24N4O4S/c1-5-17(26)22-14-8-6-7-13(11-14)18(27)24-19-23-15-9-10-25(12-16(15)30-19)20(28)29-21(2,3)4/h5-8,11H,1,9-10,12H2,2-4H3,(H,22,26)(H,23,24,27)
InChIKeyLELHPQKIFLQDFZ-UHFFFAOYSA-N
XLogP3.81
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[(6-methylpyridine-3-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36769131
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-[(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-[(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-[(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-[(3,6-dichloropyridine-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 46577352
tert-butyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 46603613
tert-butyl 2-[(2-naphthalen-1-ylacetyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 46517785
tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36769198
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108725741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 166412120) is tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is C=CC(=O)Nc1cccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1.
What is the InChIKey of tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is LELHPQKIFLQDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-5-17(26)22-14-8-6-7-13(11-14)18(27)24-19-23-15-9-10-25(12-16(15)30-19)20(28)29-21(2,3)4/h5-8,11H,1,9-10,12H2,2-4H3,(H,22,26)(H,23,24,27).
What are the key properties of tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 166412120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).