2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide

C20H21N3O2S — CID 7630119

IUPAC2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide
SMILESC[C@@H](CNC(=O)Cn1cnc2sc3c(c2c1=O)CCC3)c1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-13(14-6-3-2-4-7-14)10-21-17(24)11-23-12-22-19-18(20(23)25)15-8-5-9-16(15)26-19/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyMZTKSULACHZQMO-ZDUSSCGKSA-N
MW367.47 g/mol
LogP2.87
Rot. Bonds5

About 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide

2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide (PubChem CID 7630119) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide
PubChem CID7630119
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide
SMILESC[C@@H](CNC(=O)Cn1cnc2sc3c(c2c1=O)CCC3)c1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-13(14-6-3-2-4-7-14)10-21-17(24)11-23-12-22-19-18(20(23)25)15-8-5-9-16(15)26-19/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyMZTKSULACHZQMO-ZDUSSCGKSA-N
XLogP2.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]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

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7885862
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927
N-[2-(2-methylphenyl)ethyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 8576911
N-[(2R)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630089
N-[(2S)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630091
N-(3-methylbutan-2-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196081
N-[4-[(2R)-butan-2-yl]phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629357
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27018834
N-butan-2-yl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195218
(2S)-N-ethyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]propanamide
CID 8576929

Frequently Asked Questions

What is the IUPAC name of 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide?
The IUPAC name of 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide (CID 7630119) is 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide is C[C@@H](CNC(=O)Cn1cnc2sc3c(c2c1=O)CCC3)c1ccccc1.
What is the InChIKey of 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide?
The InChIKey is MZTKSULACHZQMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13(14-6-3-2-4-7-14)10-21-17(24)11-23-12-22-19-18(20(23)25)15-8-5-9-16(15)26-19/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,24)/t13-/m0/s1.
What are the key properties of 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide?
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide has a molecular weight of 367.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide is sourced from PubChem (CID 7630119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).