2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide

C19H20FN5O3S — CID 16860226

IUPAC2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21
InChIInChI=1S/C19H20FN5O3S/c1-11(9-28-2)22-16(26)7-14-10-29-19-23-17-15(18(27)24(14)19)8-21-25(17)13-5-3-12(20)4-6-13/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,22,26)
InChIKeyHTTUAXHBQZDHIU-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.91
Rot. Bonds6

About 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide

2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 16860226) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide
PubChem CID16860226
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC Name2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21
InChIInChI=1S/C19H20FN5O3S/c1-11(9-28-2)22-16(26)7-14-10-29-19-23-17-15(18(27)24(14)19)8-21-25(17)13-5-3-12(20)4-6-13/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,22,26)
InChIKeyHTTUAXHBQZDHIU-UHFFFAOYSA-N
XLogP1.91
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide with MolForge

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Related Compounds

N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860235
methyl 4-[[2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzoate
CID 16860316
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 16860946
2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 16860376
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methylpropyl)acetamide
CID 16860897
2-[(12R)-6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 42477075
2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methoxyethyl)acetamide
CID 16860449
N-(3-methylbutyl)-2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476864
12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16860884
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-propylacetamide
CID 16860894
2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 16860237
2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 16860348

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide (CID 16860226) is 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21.
What is the InChIKey of 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is HTTUAXHBQZDHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-11(9-28-2)22-16(26)7-14-10-29-19-23-17-15(18(27)24(14)19)8-21-25(17)13-5-3-12(20)4-6-13/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,22,26).
What are the key properties of 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide?
2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 417.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 16860226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).