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

C21H20ClFN6OS — CID 51893895

IUPACN-(2-chlorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)Nc1ccccc1Cl
InChIInChI=1S/C21H20ClFN6OS/c22-15-3-1-2-4-16(15)24-19(30)12-31-21-26-25-20-18-11-17(13-5-7-14(23)8-6-13)27-29(18)10-9-28(20)21/h1-10,17-18,20,25,27H,11-12H2,(H,24,30)
InChIKeyWZUJLTSUHOYWDY-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.46
Rot. Bonds4

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

N-(2-chlorophenyl)-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 51893895) has the molecular formula C21H20ClFN6OS and a molecular weight of 458.95 g/mol. Its IUPAC name is N-(2-chlorophenyl)-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-(2-chlorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
PubChem CID51893895
Molecular FormulaC21H20ClFN6OS
Molecular Weight458.95 g/mol
Exact Mass458.11
IUPAC NameN-(2-chlorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)Nc1ccccc1Cl
InChIInChI=1S/C21H20ClFN6OS/c22-15-3-1-2-4-16(15)24-19(30)12-31-21-26-25-20-18-11-17(13-5-7-14(23)8-6-13)27-29(18)10-9-28(20)21/h1-10,17-18,20,25,27H,11-12H2,(H,24,30)
InChIKeyWZUJLTSUHOYWDY-UHFFFAOYSA-N
XLogP3.46
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-chlorophenyl)-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

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-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
N-(3-fluoro-4-methylphenyl)-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 51893911
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-[(2-chlorophenyl)methyl]-2-({11-phenyl-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 51893958
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
2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 2550812
N-(3-chloro-4-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8439825
N-(2-chloro-4-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8440089
N-(4-chloro-2-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8440449

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-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-(2-chlorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (CID 51893895) is N-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is O=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-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 WZUJLTSUHOYWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6OS/c22-15-3-1-2-4-16(15)24-19(30)12-31-21-26-25-20-18-11-17(13-5-7-14(23)8-6-13)27-29(18)10-9-28(20)21/h1-10,17-18,20,25,27H,11-12H2,(H,24,30).
What are the key properties of N-(2-chlorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-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 458.95 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-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 51893895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).