2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide

C20H22N4O3S — CID 6958957

IUPAC2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide
SMILESCC[C@]1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(C)cc4)c(=O)c23)CO1
InChIInChI=1S/C20H22N4O3S/c1-4-20(3)9-14-15(11-27-20)28-18-17(14)19(26)24(23-22-18)10-16(25)21-13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3,(H,21,25)/t20-/m1/s1
InChIKeyIEATXKCNGHKJNZ-HXUWFJFHSA-N
MW398.49 g/mol
LogP3.04
Rot. Bonds4

About 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide

2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 6958957) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide
PubChem CID6958957
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide
SMILESCC[C@]1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(C)cc4)c(=O)c23)CO1
InChIInChI=1S/C20H22N4O3S/c1-4-20(3)9-14-15(11-27-20)28-18-17(14)19(26)24(23-22-18)10-16(25)21-13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3,(H,21,25)/t20-/m1/s1
InChIKeyIEATXKCNGHKJNZ-HXUWFJFHSA-N
XLogP3.04
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)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-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(4-methylphenyl)acetamide
CID 11838419
2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(2-methylphenyl)acetamide
CID 1002187
12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 166597871
ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 1194070
2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 3850868
5-butylsulfanyl-12-ethyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331831
methyl 4-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetyl]amino]benzoate
CID 7540662
N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1193754
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(3-methylphenyl)acetamide
CID 2793203
12-ethyl-5-hexylsulfanyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331832
12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride
CID 53312618
N-(4-acetylphenyl)-2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3829987

Frequently Asked Questions

What is the IUPAC name of 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide (CID 6958957) is 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide is CC[C@]1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(C)cc4)c(=O)c23)CO1.
What is the InChIKey of 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is IEATXKCNGHKJNZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-20(3)9-14-15(11-27-20)28-18-17(14)19(26)24(23-22-18)10-16(25)21-13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3,(H,21,25)/t20-/m1/s1.
What are the key properties of 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide?
2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 6958957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).