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

C23H23ClF3N5O6S — CID 118180981

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2c(Cl)nc3ccccn23)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C23H23ClF3N5O6S/c1-13(33)28-11-15-12-32(39(35,36)20-19(24)30-18-6-4-5-9-31(18)20)16-10-14(7-8-17(16)37-15)29-21(34)38-22(2,3)23(25,26)27/h4-10,15H,11-12H2,1-3H3,(H,28,33)(H,29,34)/t15-/m0/s1
InChIKeySBESFOXWHAKYCI-HNNXBMFYSA-N
MW589.98 g/mol
LogP3.97
Rot. Bonds6

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180981) has the molecular formula C23H23ClF3N5O6S and a molecular weight of 589.98 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-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-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180981
Molecular FormulaC23H23ClF3N5O6S
Molecular Weight589.98 g/mol
Exact Mass589.10
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2c(Cl)nc3ccccn23)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C23H23ClF3N5O6S/c1-13(33)28-11-15-12-32(39(35,36)20-19(24)30-18-6-4-5-9-31(18)20)16-10-14(7-8-17(16)37-15)29-21(34)38-22(2,3)23(25,26)27/h4-10,15H,11-12H2,1-3H3,(H,28,33)(H,29,34)/t15-/m0/s1
InChIKeySBESFOXWHAKYCI-HNNXBMFYSA-N
XLogP3.97
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.98
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-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-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180981) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-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-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-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-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2c(Cl)nc3ccccn23)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-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is SBESFOXWHAKYCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O6S/c1-13(33)28-11-15-12-32(39(35,36)20-19(24)30-18-6-4-5-9-31(18)20)16-10-14(7-8-17(16)37-15)29-21(34)38-22(2,3)23(25,26)27/h4-10,15H,11-12H2,1-3H3,(H,28,33)(H,29,34)/t15-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 589.98 g/mol, XLogP of 3.97, 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-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).