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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

C24H22N4O4S — CID 17467456

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1ccc(C(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2nccn2C)cc1
InChIInChI=1S/C24H22N4O4S/c1-27-14-13-25-24(27)23(17-9-11-18(32-2)12-10-17)26-21(29)15-28-19-7-3-5-16-6-4-8-20(22(16)19)33(28,30)31/h3-14,23H,15H2,1-2H3,(H,26,29)
InChIKeyCFIOBAASAVOARK-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.00
Rot. Bonds6

About 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 17467456) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID17467456
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1ccc(C(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2nccn2C)cc1
InChIInChI=1S/C24H22N4O4S/c1-27-14-13-25-24(27)23(17-9-11-18(32-2)12-10-17)26-21(29)15-28-19-7-3-5-16-6-4-8-20(22(16)19)33(28,30)31/h3-14,23H,15H2,1-2H3,(H,26,29)
InChIKeyCFIOBAASAVOARK-UHFFFAOYSA-N
XLogP3.00
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylindol-1-yl)acetamide
CID 17488613
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 124818173
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 42924338
N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methylphenoxy)acetamide
CID 40952513
4-(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-(4-methoxyphenyl)ethyl]butanamide
CID 99950821
4-amino-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
CID 120564384
3-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,1-dimethylurea
CID 110429250
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 24535478
2-(2,4-dimethylquinolin-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25350381
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-naphthalen-1-ylacetamide
CID 55457067
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methoxyphenyl)acetamide
CID 25351466

Frequently Asked Questions

What is the IUPAC name of 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (CID 17467456) is 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is COc1ccc(C(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2nccn2C)cc1.
What is the InChIKey of 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is CFIOBAASAVOARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-27-14-13-25-24(27)23(17-9-11-18(32-2)12-10-17)26-21(29)15-28-19-7-3-5-16-6-4-8-20(22(16)19)33(28,30)31/h3-14,23H,15H2,1-2H3,(H,26,29).
What are the key properties of 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 462.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 17467456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).