tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

C21H22N4O5S — CID 130297329

IUPACtert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC(c1cncs1)N3
InChIInChI=1S/C21H22N4O5S/c1-21(2,3)30-15(26)8-23-19(28)16-18(27)11-5-4-6-12-17(11)25(20(16)29)9-13(24-12)14-7-22-10-31-14/h4-7,10,13,24,27H,8-9H2,1-3H3,(H,23,28)
InChIKeyJPALKRQYNVQEIY-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (PubChem CID 130297329) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
PubChem CID130297329
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Nametert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC(c1cncs1)N3
InChIInChI=1S/C21H22N4O5S/c1-21(2,3)30-15(26)8-23-19(28)16-18(27)11-5-4-6-12-17(11)25(20(16)29)9-13(24-12)14-7-22-10-31-14/h4-7,10,13,24,27H,8-9H2,1-3H3,(H,23,28)
InChIKeyJPALKRQYNVQEIY-UHFFFAOYSA-N
XLogP2.40
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 118982307
tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 118982167
tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297367
tert-butyl 2-[(6-cyclopropyl-4-hydroxy-1-methyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]acetate
CID 70665764
tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate
CID 130297291
tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297290
tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate
CID 88856601
tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297303
tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate
CID 66658653
tert-butyl 2-[[7-cyano-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 121246808
tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate
CID 130297418
tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate
CID 88856621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (CID 130297329) is tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC(c1cncs1)N3.
What is the InChIKey of tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The InChIKey is JPALKRQYNVQEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-21(2,3)30-15(26)8-23-19(28)16-18(27)11-5-4-6-12-17(11)25(20(16)29)9-13(24-12)14-7-22-10-31-14/h4-7,10,13,24,27H,8-9H2,1-3H3,(H,23,28).
What are the key properties of tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate has a molecular weight of 442.50 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[10-hydroxy-12-oxo-3-(1,3-thiazol-5-yl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is sourced from PubChem (CID 130297329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).