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

C23H24F3N5O6S — CID 118181062

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181062) has the molecular formula C23H24F3N5O6S and a molecular weight of 555.54 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118181062
• Molecular Formula: C23H24F3N5O6S
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.14
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NC[C@H]1CN(S(=O)(=O)c2cnc3ccccn23)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C23H24F3N5O6S/c1-14(32)27-11-16-13-31(38(34,35)20-12-28-19-6-4-5-9-30(19)20)17-10-15(7-8-18(17)36-16)29-21(33)37-22(2,3)23(24,25)26/h4-10,12,16H,11,13H2,1-3H3,(H,27,32)(H,29,33)/t16-/m0/s1
• InChIKey: NCDLPNFKRGGSRZ-INIZCTEOSA-N
• XLogP: 3.32
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181062) is (1,1,1-trifluoro-2-methylpropan-2-yl) 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 (1,1,1-trifluoro-2-methylpropan-2-yl) 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 (1,1,1-trifluoro-2-methylpropan-2-yl) 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(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is NCDLPNFKRGGSRZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24F3N5O6S/c1-14(32)27-11-16-13-31(38(34,35)20-12-28-19-6-4-5-9-30(19)20)17-10-15(7-8-18(17)36-16)29-21(33)37-22(2,3)23(24,25)26/h4-10,12,16H,11,13H2,1-3H3,(H,27,32)(H,29,33)/t16-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 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 555.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 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 118181062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).