N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide

C21H20N2O5S — CID 2973325

IUPACN-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1OC
InChIInChI=1S/C21H20N2O5S/c1-13(21(24)22-15-10-11-17(27-2)18(12-15)28-3)23-16-8-4-6-14-7-5-9-19(20(14)16)29(23,25)26/h4-13H,1-3H3,(H,22,24)
InChIKeyONVUWYVNTHPDQB-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.39
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide

N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide (PubChem CID 2973325) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
PubChem CID2973325
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1OC
InChIInChI=1S/C21H20N2O5S/c1-13(21(24)22-15-10-11-17(27-2)18(12-15)28-3)23-16-8-4-6-14-7-5-9-19(20(14)16)29(23,25)26/h4-13H,1-3H3,(H,22,24)
InChIKeyONVUWYVNTHPDQB-UHFFFAOYSA-N
XLogP3.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-acetamidophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 7423672
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-methoxyphenyl)propanamide
CID 2962861
N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 18096901
(2R)-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-[(1R)-1-phenylethyl]propanamide
CID 7263217
2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 55430572
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803823
N-(3,4-dimethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 55123166
(2S)-N-(3-acetamidophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600911
4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496094
N-(3,4-dimethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 51281768
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide (CID 2973325) is N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide is COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The InChIKey is ONVUWYVNTHPDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13(21(24)22-15-10-11-17(27-2)18(12-15)28-3)23-16-8-4-6-14-7-5-9-19(20(14)16)29(23,25)26/h4-13H,1-3H3,(H,22,24).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide has a molecular weight of 412.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide is sourced from PubChem (CID 2973325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).