N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide

C22H25FN4O2S — CID 126723521

IUPACN-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide
SMILESC[C@@]1(c2ccccc2F)CC[S@]2(=O)=NCCCCN2C(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C22H25FN4O2S/c1-22(18-11-5-6-12-19(18)23)13-16-30(29)24-14-7-8-15-27(30)21(26-22)25-20(28)17-9-3-2-4-10-17/h2-6,9-12H,7-8,13-16H2,1H3,(H,25,26,28)/t22-,30-/m0/s1
InChIKeyAWSMXHDOBTVNAN-CHJDUVSTSA-N
MW428.53 g/mol
LogP3.71
Rot. Bonds2

About N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide

N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide (PubChem CID 126723521) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide
PubChem CID126723521
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide
SMILESC[C@@]1(c2ccccc2F)CC[S@]2(=O)=NCCCCN2C(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C22H25FN4O2S/c1-22(18-11-5-6-12-19(18)23)13-16-30(29)24-14-7-8-15-27(30)21(26-22)25-20(28)17-9-3-2-4-10-17/h2-6,9-12H,7-8,13-16H2,1H3,(H,25,26,28)/t22-,30-/m0/s1
InChIKeyAWSMXHDOBTVNAN-CHJDUVSTSA-N
XLogP3.71
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide?
The IUPAC name of N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide (CID 126723521) is N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide.
What is the SMILES notation for N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide?
The canonical SMILES for N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide is C[C@@]1(c2ccccc2F)CC[S@]2(=O)=NCCCCN2C(NC(=O)c2ccccc2)=N1.
What is the InChIKey of N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide?
The InChIKey is AWSMXHDOBTVNAN-CHJDUVSTSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-22(18-11-5-6-12-19(18)23)13-16-30(29)24-14-7-8-15-27(30)21(26-22)25-20(28)17-9-3-2-4-10-17/h2-6,9-12H,7-8,13-16H2,1H3,(H,25,26,28)/t22-,30-/m0/s1.
What are the key properties of N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide?
N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide has a molecular weight of 428.53 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide is sourced from PubChem (CID 126723521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).