N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide

C23H27F3N6O4S — CID 146611032

IUPACN-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1CCc2c1cc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(CNC(=O)C(F)(F)F)C3)CCC1
InChIInChI=1S/C23H27F3N6O4S/c1-12-5-6-16-17(12)7-14-3-2-4-15(14)19(16)30-22(34)31-37(27,35)18-9-29-32-10-13(11-36-20(18)32)8-28-21(33)23(24,25)26/h7,9,12-13H,2-6,8,10-11H2,1H3,(H,28,33)(H3,27,30,31,34,35)
InChIKeyXUPMCIOOVSDMEM-UHFFFAOYSA-N
MW540.57 g/mol
LogP3.04
Rot. Bonds4

About N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide

N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 146611032) has the molecular formula C23H27F3N6O4S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID146611032
Molecular FormulaC23H27F3N6O4S
Molecular Weight540.57 g/mol
Exact Mass540.18
IUPAC NameN-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1CCc2c1cc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(CNC(=O)C(F)(F)F)C3)CCC1
InChIInChI=1S/C23H27F3N6O4S/c1-12-5-6-16-17(12)7-14-3-2-4-15(14)19(16)30-22(34)31-37(27,35)18-9-29-32-10-13(11-36-20(18)32)8-28-21(33)23(24,25)26/h7,9,12-13H,2-6,8,10-11H2,1H3,(H,28,33)(H3,27,30,31,34,35)
InChIKeyXUPMCIOOVSDMEM-UHFFFAOYSA-N
XLogP3.04
TPSA140.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide (CID 146611032) is N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide is CC1CCc2c1cc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(CNC(=O)C(F)(F)F)C3)CCC1.
What is the InChIKey of N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is XUPMCIOOVSDMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O4S/c1-12-5-6-16-17(12)7-14-3-2-4-15(14)19(16)30-22(34)31-37(27,35)18-9-29-32-10-13(11-36-20(18)32)8-28-21(33)23(24,25)26/h7,9,12-13H,2-6,8,10-11H2,1H3,(H,28,33)(H3,27,30,31,34,35).
What are the key properties of N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 540.57 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 146611032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).