N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide

C22H16ClFN6O2S — CID 45499663

IUPACN-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(F)cc5Cl)n4ccn3n2)cc1
InChIInChI=1S/C22H16ClFN6O2S/c1-32-15-5-2-13(3-6-15)18-11-19-21-26-27-22(29(21)8-9-30(19)28-18)33-12-20(31)25-17-7-4-14(24)10-16(17)23/h2-11H,12H2,1H3,(H,25,31)
InChIKeyHFIRWVCEZYMLSA-UHFFFAOYSA-N
MW482.93 g/mol
LogP4.58
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide

N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide (PubChem CID 45499663) has the molecular formula C22H16ClFN6O2S and a molecular weight of 482.93 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
PubChem CID45499663
Molecular FormulaC22H16ClFN6O2S
Molecular Weight482.93 g/mol
Exact Mass482.07
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(F)cc5Cl)n4ccn3n2)cc1
InChIInChI=1S/C22H16ClFN6O2S/c1-32-15-5-2-13(3-6-15)18-11-19-21-26-27-22(29(21)8-9-30(19)28-18)33-12-20(31)25-17-7-4-14(24)10-16(17)23/h2-11H,12H2,1H3,(H,25,31)
InChIKeyHFIRWVCEZYMLSA-UHFFFAOYSA-N
XLogP4.58
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786332
N-(3,5-dimethoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499648
N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499672
N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 50787163
N-(4-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 45499595
N-(2-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 50786916
N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786190
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 45499500
2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 50786209
N-(3-cyanophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499654
N-(2-bromophenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 50786995
2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 50786187

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide (CID 45499663) is N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide is COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(F)cc5Cl)n4ccn3n2)cc1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?
The InChIKey is HFIRWVCEZYMLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O2S/c1-32-15-5-2-13(3-6-15)18-11-19-21-26-27-22(29(21)8-9-30(19)28-18)33-12-20(31)25-17-7-4-14(24)10-16(17)23/h2-11H,12H2,1H3,(H,25,31).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?
N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide has a molecular weight of 482.93 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 45499663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).