N-[4-[(2R)-butan-2-yl]phenyl]-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

C22H22N2O3S — CID 1154525

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-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
SMILESCC[C@@H](C)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C22H22N2O3S/c1-3-15(2)16-10-12-18(13-11-16)23-21(25)14-24-19-8-4-6-17-7-5-9-20(22(17)19)28(24,26)27/h4-13,15H,3,14H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyOIRKHSVXKJRXDG-OAHLLOKOSA-N
MW394.50 g/mol
LogP4.50
Rot. Bonds5

About N-[4-[(2R)-butan-2-yl]phenyl]-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

N-[4-[(2R)-butan-2-yl]phenyl]-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 (PubChem CID 1154525) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-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.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-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
PubChem CID1154525
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-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
SMILESCC[C@@H](C)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C22H22N2O3S/c1-3-15(2)16-10-12-18(13-11-16)23-21(25)14-24-19-8-4-6-17-7-5-9-20(22(17)19)28(24,26)27/h4-13,15H,3,14H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyOIRKHSVXKJRXDG-OAHLLOKOSA-N
XLogP4.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[(2R)-butan-2-yl]phenyl]-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 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-(2-butan-2-ylphenyl)-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 4809449
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-(4-methoxyphenyl)acetamide
CID 1016562
N-(4-anilinophenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 46554378
N-[4-(diethylsulfamoyl)phenyl]-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 4257640
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-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26953299
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
ethyl (E)-3-[4-[[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]phenyl]prop-2-enoate
CID 24569617
N-[1-(3-acetamidophenyl)ethyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 55581776
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-methoxyacetamide
CID 47129391
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-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2122806
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-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 26661627

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-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?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-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 1154525) is N-[4-[(2R)-butan-2-yl]phenyl]-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.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-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?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-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 is CC[C@@H](C)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-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?
The InChIKey is OIRKHSVXKJRXDG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-3-15(2)16-10-12-18(13-11-16)23-21(25)14-24-19-8-4-6-17-7-5-9-20(22(17)19)28(24,26)27/h4-13,15H,3,14H2,1-2H3,(H,23,25)/t15-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-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?
N-[4-[(2R)-butan-2-yl]phenyl]-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 has a molecular weight of 394.50 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-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 is sourced from PubChem (CID 1154525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).