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

C23H27N5O6S — CID 118180619

IUPACtert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cnc3ccccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H27N5O6S/c1-15(29)24-12-17-14-28(35(31,32)21-13-25-20-7-5-6-10-27(20)21)18-11-16(8-9-19(18)33-17)26-22(30)34-23(2,3)4/h5-11,13,17H,12,14H2,1-4H3,(H,24,29)(H,26,30)/t17-/m0/s1
InChIKeySICLSYZQXSEDQZ-KRWDZBQOSA-N
MW501.57 g/mol
LogP2.77
Rot. Bonds5

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

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180619) 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-3-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-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180619
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cnc3ccccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H27N5O6S/c1-15(29)24-12-17-14-28(35(31,32)21-13-25-20-7-5-6-10-27(20)21)18-11-16(8-9-19(18)33-17)26-22(30)34-23(2,3)4/h5-11,13,17H,12,14H2,1-4H3,(H,24,29)(H,26,30)/t17-/m0/s1
InChIKeySICLSYZQXSEDQZ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-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-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180619) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-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-3-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-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cnc3ccccn23)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-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is SICLSYZQXSEDQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-15(29)24-12-17-14-28(35(31,32)21-13-25-20-7-5-6-10-27(20)21)18-11-16(8-9-19(18)33-17)26-22(30)34-23(2,3)4/h5-11,13,17H,12,14H2,1-4H3,(H,24,29)(H,26,30)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-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-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).