tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C25H29N3O6S — CID 159965893

IUPACtert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(=O)CC[C@H]1CN(S(=O)(=O)c2ccc3nccn3c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C25H29N3O6S/c1-17(29)5-7-19-15-28(35(31,32)20-8-10-23-26-11-12-27(23)16-20)21-13-18(6-9-22(21)33-19)14-24(30)34-25(2,3)4/h6,8-13,16,19H,5,7,14-15H2,1-4H3/t19-/m0/s1
InChIKeyODXQUOSLSGSXIY-IBGZPJMESA-N
MW499.59 g/mol
LogP3.54
Rot. Bonds7

About tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 159965893) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID159965893
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Nametert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(=O)CC[C@H]1CN(S(=O)(=O)c2ccc3nccn3c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C25H29N3O6S/c1-17(29)5-7-19-15-28(35(31,32)20-8-10-23-26-11-12-27(23)16-20)21-13-18(6-9-22(21)33-19)14-24(30)34-25(2,3)4/h6,8-13,16,19H,5,7,14-15H2,1-4H3/t19-/m0/s1
InChIKeyODXQUOSLSGSXIY-IBGZPJMESA-N
XLogP3.54
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159941470
tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159716877
tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157455930
tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 147036425
3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 147421228
tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 146938397
tert-butyl 2-[(2S)-2-[2-(2-methylpropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 153038085
tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159402106
tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159480022
tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158906068
tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158980565
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 149390020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 159965893) is tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(=O)CC[C@H]1CN(S(=O)(=O)c2ccc3nccn3c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is ODXQUOSLSGSXIY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-17(29)5-7-19-15-28(35(31,32)20-8-10-23-26-11-12-27(23)16-20)21-13-18(6-9-22(21)33-19)14-24(30)34-25(2,3)4/h6,8-13,16,19H,5,7,14-15H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 499.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 159965893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).