N-butyl-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-phenylacetamide

C25H24FN5O2S — CID 16860275

IUPACN-butyl-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-phenylacetamide
SMILESCCCCN(C(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21)c1ccccc1
InChIInChI=1S/C25H24FN5O2S/c1-2-3-13-29(18-7-5-4-6-8-18)22(32)14-20-16-34-25-28-23-21(24(33)30(20)25)15-27-31(23)19-11-9-17(26)10-12-19/h4-12,15,20H,2-3,13-14,16H2,1H3
InChIKeySAPCXZTUEHGTDJ-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.59
Rot. Bonds7

About N-butyl-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-phenylacetamide

N-butyl-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-phenylacetamide (PubChem CID 16860275) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is N-butyl-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-phenylacetamide.

Molecular Properties

Compound NameN-butyl-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-phenylacetamide
PubChem CID16860275
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC NameN-butyl-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-phenylacetamide
SMILESCCCCN(C(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21)c1ccccc1
InChIInChI=1S/C25H24FN5O2S/c1-2-3-13-29(18-7-5-4-6-8-18)22(32)14-20-16-34-25-28-23-21(24(33)30(20)25)15-27-31(23)19-11-9-17(26)10-12-19/h4-12,15,20H,2-3,13-14,16H2,1H3
InChIKeySAPCXZTUEHGTDJ-UHFFFAOYSA-N
XLogP4.59
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-butyl-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-phenylacetamide with MolForge

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Related Compounds

N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859734
2-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetic acid
CID 51696050
12-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16860202
N-cyclohexyl-N-methyl-2-(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 16859077
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
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
N-[2-(diethylamino)ethyl]-2-[(12R)-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 42476877
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
N-[2-(diethylamino)ethyl]-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 42476880
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
N-(2-ethoxyphenyl)-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]acetamide
CID 16860985
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-octylacetamide
CID 16860155

Frequently Asked Questions

What is the IUPAC name of N-butyl-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-phenylacetamide?
The IUPAC name of N-butyl-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-phenylacetamide (CID 16860275) is N-butyl-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-phenylacetamide.
What is the SMILES notation for N-butyl-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-phenylacetamide?
The canonical SMILES for N-butyl-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-phenylacetamide is CCCCN(C(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21)c1ccccc1.
What is the InChIKey of N-butyl-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-phenylacetamide?
The InChIKey is SAPCXZTUEHGTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-2-3-13-29(18-7-5-4-6-8-18)22(32)14-20-16-34-25-28-23-21(24(33)30(20)25)15-27-31(23)19-11-9-17(26)10-12-19/h4-12,15,20H,2-3,13-14,16H2,1H3.
What are the key properties of N-butyl-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-phenylacetamide?
N-butyl-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-phenylacetamide has a molecular weight of 477.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-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-phenylacetamide is sourced from PubChem (CID 16860275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).