N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide

C22H15F2N5O3S — CID 50826178

IUPACN-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
SMILESCOc1ccc(-c2csc3c2ncn2c(=O)n(CC(=O)Nc4ccc(F)c(F)c4)nc32)cc1
InChIInChI=1S/C22H15F2N5O3S/c1-32-14-5-2-12(3-6-14)15-10-33-20-19(15)25-11-28-21(20)27-29(22(28)31)9-18(30)26-13-4-7-16(23)17(24)8-13/h2-8,10-11H,9H2,1H3,(H,26,30)
InChIKeyYUPJOXJUXAHVHN-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.70
Rot. Bonds5

About N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide

N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide (PubChem CID 50826178) has the molecular formula C22H15F2N5O3S and a molecular weight of 467.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
PubChem CID50826178
Molecular FormulaC22H15F2N5O3S
Molecular Weight467.46 g/mol
Exact Mass467.09
IUPAC NameN-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
SMILESCOc1ccc(-c2csc3c2ncn2c(=O)n(CC(=O)Nc4ccc(F)c(F)c4)nc32)cc1
InChIInChI=1S/C22H15F2N5O3S/c1-32-14-5-2-12(3-6-14)15-10-33-20-19(15)25-11-28-21(20)27-29(22(28)31)9-18(30)26-13-4-7-16(23)17(24)8-13/h2-8,10-11H,9H2,1H3,(H,26,30)
InChIKeyYUPJOXJUXAHVHN-UHFFFAOYSA-N
XLogP3.70
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50826252
N-(3-chloro-4-methoxyphenyl)-2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50826408
2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide
CID 50826394
ethyl 4-[[2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
CID 50826291
2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46383087
2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46383086
methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
CID 50826216
N-(4-methoxyphenyl)-2-(5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 53010708
N-(2-chloro-4-fluorophenyl)-2-[7-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499723
N-(2,5-dimethoxyphenyl)-2-[7-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499761
N-(3,5-dimethoxyphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 30849747
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-methoxyphenyl)acetamide
CID 56684962

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide (CID 50826178) is N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide is COc1ccc(-c2csc3c2ncn2c(=O)n(CC(=O)Nc4ccc(F)c(F)c4)nc32)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The InChIKey is YUPJOXJUXAHVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O3S/c1-32-14-5-2-12(3-6-14)15-10-33-20-19(15)25-11-28-21(20)27-29(22(28)31)9-18(30)26-13-4-7-16(23)17(24)8-13/h2-8,10-11H,9H2,1H3,(H,26,30).
What are the key properties of N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide has a molecular weight of 467.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide is sourced from PubChem (CID 50826178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).