N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide

C22H22N2O3S — CID 18196928

IUPACN-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
SMILESCc1ccc(CN(C)C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)c1
InChIInChI=1S/C22H22N2O3S/c1-15-10-11-18(16(2)12-15)13-23(3)21(25)14-24-19-8-4-6-17-7-5-9-20(22(17)19)28(24,26)27/h4-12H,13-14H2,1-3H3
InChIKeyZUHSYOFSKNTBOQ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.62
Rot. Bonds4

About N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide

N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide (PubChem CID 18196928) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
PubChem CID18196928
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
SMILESCc1ccc(CN(C)C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)c1
InChIInChI=1S/C22H22N2O3S/c1-15-10-11-18(16(2)12-15)13-23(3)21(25)14-24-19-8-4-6-17-7-5-9-20(22(17)19)28(24,26)27/h4-12H,13-14H2,1-3H3
InChIKeyZUHSYOFSKNTBOQ-UHFFFAOYSA-N
XLogP3.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
CID 31988321
N-butyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-phenylacetamide
CID 43008463
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 707076
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 26786941
[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 31803226
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 2701009
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119552052
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 7961520
N-methyl-N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7382240
2-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-N,N-diethylacetamide
CID 48532469
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2689441
N-[(2,4-dimethylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139140

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide (CID 18196928) is N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide is Cc1ccc(CN(C)C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide?
The InChIKey is ZUHSYOFSKNTBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-10-11-18(16(2)12-15)13-23(3)21(25)14-24-19-8-4-6-17-7-5-9-20(22(17)19)28(24,26)27/h4-12H,13-14H2,1-3H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide?
N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide has a molecular weight of 394.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide is sourced from PubChem (CID 18196928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).