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

C23H27N5O6S — CID 118180837

IUPACtert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc3nccn3c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H27N5O6S/c1-15(29)25-12-17-13-28(35(31,32)18-6-8-21-24-9-10-27(21)14-18)19-11-16(5-7-20(19)33-17)26-22(30)34-23(2,3)4/h5-11,14,17H,12-13H2,1-4H3,(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeyGCINDSBMZIHTCT-KRWDZBQOSA-N
MW501.57 g/mol
LogP2.77
Rot. Bonds5

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

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180837) 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-6-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-6-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180837
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc3nccn3c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H27N5O6S/c1-15(29)25-12-17-13-28(35(31,32)18-6-8-21-24-9-10-27(21)14-18)19-11-16(5-7-20(19)33-17)26-22(30)34-23(2,3)4/h5-11,14,17H,12-13H2,1-4H3,(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeyGCINDSBMZIHTCT-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-6-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-6-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180837) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-6-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-6-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-6-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc3nccn3c2)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-6-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is GCINDSBMZIHTCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-15(29)25-12-17-13-28(35(31,32)18-6-8-21-24-9-10-27(21)14-18)19-11-16(5-7-20(19)33-17)26-22(30)34-23(2,3)4/h5-11,14,17H,12-13H2,1-4H3,(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-6-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-6-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-6-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).