N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

C22H22F2N6OS — CID 51893911

IUPACN-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1F
InChIInChI=1S/C22H22F2N6OS/c1-13-2-7-16(10-17(13)24)25-20(31)12-32-22-27-26-21-19-11-18(14-3-5-15(23)6-4-14)28-30(19)9-8-29(21)22/h2-10,18-19,21,26,28H,11-12H2,1H3,(H,25,31)
InChIKeyUQXUEAFPNMAPPX-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.25
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (PubChem CID 51893911) has the molecular formula C22H22F2N6OS and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
PubChem CID51893911
Molecular FormulaC22H22F2N6OS
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1F
InChIInChI=1S/C22H22F2N6OS/c1-13-2-7-16(10-17(13)24)25-20(31)12-32-22-27-26-21-19-11-18(14-3-5-15(23)6-4-14)28-30(19)9-8-29(21)22/h2-10,18-19,21,26,28H,11-12H2,1H3,(H,25,31)
InChIKeyUQXUEAFPNMAPPX-UHFFFAOYSA-N
XLogP3.25
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 4880903
N-(2-chlorophenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893895
N-(4-bromophenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893898
N-(3-acetylphenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893900
N-(3-cyanophenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893901
N-(2,3-dimethylphenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893908
2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide
CID 51893910
2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}-N-[3-(methylsulfanyl)phenyl]acetamide
CID 51893915
N-benzyl-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893917
2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 51893922
2-[[11-(4-Fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 51893923
2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 51894022

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (CID 51893911) is N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The InChIKey is UQXUEAFPNMAPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6OS/c1-13-2-7-16(10-17(13)24)25-20(31)12-32-22-27-26-21-19-11-18(14-3-5-15(23)6-4-14)28-30(19)9-8-29(21)22/h2-10,18-19,21,26,28H,11-12H2,1H3,(H,25,31).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide has a molecular weight of 456.52 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 51893911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).