tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H27N5O6S — CID 118180843

IUPACtert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cccc3nccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H27N5O6S/c1-15(29)25-13-17-14-28(35(31,32)21-7-5-6-20-24-10-11-27(20)21)18-12-16(8-9-19(18)33-17)26-22(30)34-23(2,3)4/h5-12,17H,13-14H2,1-4H3,(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeyKMTUEXNVMDVWGI-KRWDZBQOSA-N
MW501.57 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180843) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180843
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cccc3nccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H27N5O6S/c1-15(29)25-13-17-14-28(35(31,32)21-7-5-6-20-24-10-11-27(20)21)18-12-16(8-9-19(18)33-17)26-22(30)34-23(2,3)4/h5-12,17H,13-14H2,1-4H3,(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeyKMTUEXNVMDVWGI-KRWDZBQOSA-N
XLogP2.77
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((4-fluorophenyl)sulfonyl)-2-((1-methyl-1H-imidazole-4-sulfonamido)methyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180815
2,2,2-trifluoro-1,1-dimethylethyl {(2S)-2-[(acetylamino)methyl]-4-[(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl}carbamate
CID 118180981
(S)-2-(((4-((4-fluorophenyl)sulfonyl)-6-((((1,1,1-trifluoro-2-methylpropan-2-yl)oxy)carbonyl)amino)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)carbamoyl)-1H-imidazole
CID 118181035
(S)-1,1,1-trifluoro-2-methylpropan-2-yl (2-(acetamidomethyl)-4-(imidazo[1,2-a]pyridin-3-ylsulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118181062
tert-butyl (2-((1-methyl-1H-imidazol-2-yl)methyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187259
2,2,2-trifluoro-1,1-dimethylethyl {(2S)-2-[(acetylamino)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl}carbamate
CID 122627488
(S)-tert-butyl (2-(acetamidomethyl)-4-(imidazo[1,2-a]pyridin-3-ylsulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180619
(S)-tert-butyl (2-(acetamidomethyl)-4-((6-methylimidazo[2,1-b]thiazol-5-yl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180713
(S)-tert-butyl (2-(acetamidomethyl)-4-((2-methylpyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180765
(S)-tert-butyl (2-(acetamidomethyl)-4-(imidazo[1,2-a]pyridin-6-ylsulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180837
(S)-tert-butyl (2-(acetamidomethyl)-4-((2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 122627469
(S)-tert-butyl (2-(acetamidomethyl)-4-(imidazo[2,1-b]thiazol-5-ylsulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 122627470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180843) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cccc3nccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is KMTUEXNVMDVWGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-15(29)25-13-17-14-28(35(31,32)21-7-5-6-20-24-10-11-27(20)21)18-12-16(8-9-19(18)33-17)26-22(30)34-23(2,3)4/h5-12,17H,13-14H2,1-4H3,(H,25,29)(H,26,30)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 501.57 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).