N-[[3-[S-amino-N-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide

C22H26F3N7O4S — CID 146618553

IUPACN-[[3-[S-amino-N-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(CNC(=O)C(F)(F)F)C3)CCC1
InChIInChI=1S/C22H26F3N7O4S/c1-11-5-6-14-17(11)29-15-4-2-3-13(15)18(14)30-21(34)31-37(26,35)16-8-28-32-9-12(10-36-19(16)32)7-27-20(33)22(23,24)25/h8,11-12H,2-7,9-10H2,1H3,(H,27,33)(H3,26,29,30,31,34,35)
InChIKeyHFNPBKQZGBCGEC-UHFFFAOYSA-N
MW541.56 g/mol
LogP2.44
Rot. Bonds4

About N-[[3-[S-amino-N-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-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-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 146618553) has the molecular formula C22H26F3N7O4S and a molecular weight of 541.56 g/mol. Its IUPAC name is N-[[3-[S-amino-N-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-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-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID146618553
Molecular FormulaC22H26F3N7O4S
Molecular Weight541.56 g/mol
Exact Mass541.17
IUPAC NameN-[[3-[S-amino-N-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(CNC(=O)C(F)(F)F)C3)CCC1
InChIInChI=1S/C22H26F3N7O4S/c1-11-5-6-14-17(11)29-15-4-2-3-13(15)18(14)30-21(34)31-37(26,35)16-8-28-32-9-12(10-36-19(16)32)7-27-20(33)22(23,24)25/h8,11-12H,2-7,9-10H2,1H3,(H,27,33)(H3,26,29,30,31,34,35)
InChIKeyHFNPBKQZGBCGEC-UHFFFAOYSA-N
XLogP2.44
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[S-amino-N-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-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-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-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-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide (CID 146618553) is N-[[3-[S-amino-N-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-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-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-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-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide is CC1CCc2c1nc1c(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-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is HFNPBKQZGBCGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O4S/c1-11-5-6-14-17(11)29-15-4-2-3-13(15)18(14)30-21(34)31-37(26,35)16-8-28-32-9-12(10-36-19(16)32)7-27-20(33)22(23,24)25/h8,11-12H,2-7,9-10H2,1H3,(H,27,33)(H3,26,29,30,31,34,35).
What are the key properties of N-[[3-[S-amino-N-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-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-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-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 541.56 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[S-amino-N-[(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-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 146618553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).