N-(1,3-benzodioxol-5-ylmethyl)-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

C24H21N5O4S — CID 16859356

IUPACN-(1,3-benzodioxol-5-ylmethyl)-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
SMILESCc1ccccc1-n1ncc2c(=O)n3c(nc21)SCC3CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N5O4S/c1-14-4-2-3-5-18(14)29-22-17(11-26-29)23(31)28-16(12-34-24(28)27-22)9-21(30)25-10-15-6-7-19-20(8-15)33-13-32-19/h2-8,11,16H,9-10,12-13H2,1H3,(H,25,30)
InChIKeyWDASTSJDKCMDHP-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.97
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-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

N-(1,3-benzodioxol-5-ylmethyl)-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 (PubChem CID 16859356) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-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.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-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
PubChem CID16859356
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-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
SMILESCc1ccccc1-n1ncc2c(=O)n3c(nc21)SCC3CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N5O4S/c1-14-4-2-3-5-18(14)29-22-17(11-26-29)23(31)28-16(12-34-24(28)27-22)9-21(30)25-10-15-6-7-19-20(8-15)33-13-32-19/h2-8,11,16H,9-10,12-13H2,1H3,(H,25,30)
InChIKeyWDASTSJDKCMDHP-UHFFFAOYSA-N
XLogP2.97
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-dimethyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16869022
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
N-[(4-chlorophenyl)methyl]-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 16860482
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]-N-(2-nitrophenyl)acetamide
CID 16859399
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
6-(2-methylphenyl)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859290
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-propylacetamide
CID 16860894
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-[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
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-(3,4-dimethoxyphenyl)ethyl]-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 16860489

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-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?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-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 16859356) is N-(1,3-benzodioxol-5-ylmethyl)-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.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-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?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-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 is Cc1ccccc1-n1ncc2c(=O)n3c(nc21)SCC3CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-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?
The InChIKey is WDASTSJDKCMDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-14-4-2-3-5-18(14)29-22-17(11-26-29)23(31)28-16(12-34-24(28)27-22)9-21(30)25-10-15-6-7-19-20(8-15)33-13-32-19/h2-8,11,16H,9-10,12-13H2,1H3,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-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?
N-(1,3-benzodioxol-5-ylmethyl)-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 has a molecular weight of 475.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-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 is sourced from PubChem (CID 16859356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).