N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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

C24H21N5O4S — CID 16861021

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-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
SMILESCc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H21N5O4S/c1-14-2-5-16(6-3-14)29-22-18(12-25-29)23(31)28-17(13-34-24(28)27-22)11-21(30)26-15-4-7-19-20(10-15)33-9-8-32-19/h2-7,10,12,17H,8-9,11,13H2,1H3,(H,26,30)
InChIKeyWHMSPSLYUBUUAS-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.34
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 (PubChem CID 16861021) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-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
PubChem CID16861021
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-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
SMILESCc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H21N5O4S/c1-14-2-5-16(6-3-14)29-22-18(12-25-29)23(31)28-17(13-34-24(28)27-22)11-21(30)26-15-4-7-19-20(10-15)33-9-8-32-19/h2-7,10,12,17H,8-9,11,13H2,1H3,(H,26,30)
InChIKeyWHMSPSLYUBUUAS-UHFFFAOYSA-N
XLogP3.34
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 with MolForge

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Related Compounds

N-(4,5-dihydro-1,3-thiazol-2-yl)-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 16861047
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-naphthalen-1-ylacetamide
CID 16861001
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-(2,5-dimethylphenyl)-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 16859212
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-(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
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-(4-anilinophenyl)-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]acetamide
CID 16860615
N-(2,4-dimethoxyphenyl)-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 16861018
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
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-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 16860577
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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 16861021) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 is Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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?
The InChIKey is WHMSPSLYUBUUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-14-2-5-16(6-3-14)29-22-18(12-25-29)23(31)28-17(13-34-24(28)27-22)11-21(30)26-15-4-7-19-20(10-15)33-9-8-32-19/h2-7,10,12,17H,8-9,11,13H2,1H3,(H,26,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 has a molecular weight of 475.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 is sourced from PubChem (CID 16861021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).