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

C26H36N6O2S — CID 16860687

IUPACN-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
SMILESCCN(CC)CCCC(C)NC(=O)CC1CSc2nc3c(cnn3-c3ccc(C)cc3C)c(=O)n21
InChIInChI=1S/C26H36N6O2S/c1-6-30(7-2)12-8-9-19(5)28-23(33)14-20-16-35-26-29-24-21(25(34)31(20)26)15-27-32(24)22-11-10-17(3)13-18(22)4/h10-11,13,15,19-20H,6-9,12,14,16H2,1-5H3,(H,28,33)
InChIKeyLBOZPLXKRVTLPA-UHFFFAOYSA-N
MW496.68 g/mol
LogP3.86
Rot. Bonds10

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

N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (PubChem CID 16860687) has the molecular formula C26H36N6O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

Molecular Properties

Compound NameN-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
PubChem CID16860687
Molecular FormulaC26H36N6O2S
Molecular Weight496.68 g/mol
Exact Mass496.26
IUPAC NameN-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
SMILESCCN(CC)CCCC(C)NC(=O)CC1CSc2nc3c(cnn3-c3ccc(C)cc3C)c(=O)n21
InChIInChI=1S/C26H36N6O2S/c1-6-30(7-2)12-8-9-19(5)28-23(33)14-20-16-35-26-29-24-21(25(34)31(20)26)15-27-32(24)22-11-10-17(3)13-18(22)4/h10-11,13,15,19-20H,6-9,12,14,16H2,1-5H3,(H,28,33)
InChIKeyLBOZPLXKRVTLPA-UHFFFAOYSA-N
XLogP3.86
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-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
2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methylphenyl)acetamide
CID 16860734
N-(3,4-dimethylphenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860786
N-(2,4-dimethylphenyl)-2-[6-(2-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 16859435
2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methoxyphenyl)acetamide
CID 16860756
N-(2-chlorophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860743
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-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 16860709
N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860764
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The IUPAC name of N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (CID 16860687) is N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.
What is the SMILES notation for N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The canonical SMILES for N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is CCN(CC)CCCC(C)NC(=O)CC1CSc2nc3c(cnn3-c3ccc(C)cc3C)c(=O)n21.
What is the InChIKey of N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The InChIKey is LBOZPLXKRVTLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2S/c1-6-30(7-2)12-8-9-19(5)28-23(33)14-20-16-35-26-29-24-21(25(34)31(20)26)15-27-32(24)22-11-10-17(3)13-18(22)4/h10-11,13,15,19-20H,6-9,12,14,16H2,1-5H3,(H,28,33).
What are the key properties of N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide has a molecular weight of 496.68 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is sourced from PubChem (CID 16860687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).