tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H28N6O6S — CID 122627469

IUPACtert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2c(C)nc3ncccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H28N6O6S/c1-14-20(28-10-6-9-24-21(28)26-14)36(32,33)29-13-17(12-25-15(2)30)34-19-8-7-16(11-18(19)29)27-22(31)35-23(3,4)5/h6-11,17H,12-13H2,1-5H3,(H,25,30)(H,27,31)/t17-/m0/s1
InChIKeyVWGUWUMRQNFLIG-KRWDZBQOSA-N
MW516.58 g/mol
LogP2.48
Rot. Bonds5

About tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122627469) has the molecular formula C23H28N6O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID122627469
Molecular FormulaC23H28N6O6S
Molecular Weight516.58 g/mol
Exact Mass516.18
IUPAC Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2c(C)nc3ncccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H28N6O6S/c1-14-20(28-10-6-9-24-21(28)26-14)36(32,33)29-13-17(12-25-15(2)30)34-19-8-7-16(11-18(19)29)27-22(31)35-23(3,4)5/h6-11,17H,12-13H2,1-5H3,(H,25,30)(H,27,31)/t17-/m0/s1
InChIKeyVWGUWUMRQNFLIG-KRWDZBQOSA-N
XLogP2.48
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122627469) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2c(C)nc3ncccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is VWGUWUMRQNFLIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N6O6S/c1-14-20(28-10-6-9-24-21(28)26-14)36(32,33)29-13-17(12-25-15(2)30)34-19-8-7-16(11-18(19)29)27-22(31)35-23(3,4)5/h6-11,17H,12-13H2,1-5H3,(H,25,30)(H,27,31)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 516.58 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122627469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).