5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide

C24H19FN4O2S — CID 19699097

IUPAC5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)cc1
InChIInChI=1S/C24H19FN4O2S/c1-14-2-5-17(25)12-19(14)23(30)27-18-6-3-15(4-7-18)24(31)29-10-8-16-13-26-28-21(16)22-20(29)9-11-32-22/h2-7,9,11-13H,8,10H2,1H3,(H,26,28)(H,27,30)
InChIKeyAYVDKTHMYIIUDD-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.04
Rot. Bonds3

About 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide

5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide (PubChem CID 19699097) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide
PubChem CID19699097
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)cc1
InChIInChI=1S/C24H19FN4O2S/c1-14-2-5-17(25)12-19(14)23(30)27-18-6-3-15(4-7-18)24(31)29-10-8-16-13-26-28-21(16)22-20(29)9-11-32-22/h2-7,9,11-13H,8,10H2,1H3,(H,26,28)(H,27,30)
InChIKeyAYVDKTHMYIIUDD-UHFFFAOYSA-N
XLogP5.04
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide with MolForge

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Related Compounds

N-[4-[(4,5-Dihydropyrazolo[3,4-d]thieno[3,2-b]azepin-6(1H)-yl)carbonyl]-3-chlorophenyl]-5-fluoro-2-methylbenzamide
CID 9805201
2-Chloro-N-[4-(4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-4-fluoro-benzamide
CID 19699060
N-[4-[(4,5-Dihydropyrazolo[3,4-d] thieno[3,2-b]azepin-6(1H)-yl)carbonyl]-3-chlorophenyl]-5-chloro-2-fluorobenzamide
CID 19699076
N-[4-(4,5-Dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-2-methyl-benzamide
CID 19699093
Cyclohexanecarboxylic acid [4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-amide
CID 19699114
2,4-Dichloro-N-[4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-benzamide
CID 19699133
2-Methyl-N-[4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-benzamide
CID 44374839
5-(1H-pyrazol-4-yl)-thiophene-2-carboxylic acid 3-(2-methyl-1,2,3,4-tetrahydro-isoquinolin-7-ylcarbamoyl)-benzylamide
CID 56602346
N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide
CID 10098338
N-(2-(1H-pyrazol-3-yl)thiophen-3-yl)-2-(naphthalen-1-yl)acetamide
CID 46869075
N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 49830762
2-methyl-N-[4-[4-(2-methylbenzoyl)-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl]phenyl]benzamide
CID 44374819

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
The IUPAC name of 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide (CID 19699097) is 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)cc1.
What is the InChIKey of 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
The InChIKey is AYVDKTHMYIIUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-14-2-5-17(25)12-19(14)23(30)27-18-6-3-15(4-7-18)24(31)29-10-8-16-13-26-28-21(16)22-20(29)9-11-32-22/h2-7,9,11-13H,8,10H2,1H3,(H,26,28)(H,27,30).
What are the key properties of 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide has a molecular weight of 446.51 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide is sourced from PubChem (CID 19699097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).