2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide

C22H26N6O3S — CID 16859565

IUPAC2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C22H26N6O3S/c1-15-3-2-4-16(11-15)28-20-18(13-24-28)21(30)27-17(14-32-22(27)25-20)12-19(29)23-5-6-26-7-9-31-10-8-26/h2-4,11,13,17H,5-10,12,14H2,1H3,(H,23,29)
InChIKeyAQOWAZFNPRSKRX-UHFFFAOYSA-N
MW454.56 g/mol
LogP1.38
Rot. Bonds6

About 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 16859565) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID16859565
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C22H26N6O3S/c1-15-3-2-4-16(11-15)28-20-18(13-24-28)21(30)27-17(14-32-22(27)25-20)12-19(29)23-5-6-26-7-9-31-10-8-26/h2-4,11,13,17H,5-10,12,14H2,1H3,(H,23,29)
InChIKeyAQOWAZFNPRSKRX-UHFFFAOYSA-N
XLogP1.38
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Related Compounds

N-(2-morpholin-4-ylethyl)-2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 30607859
2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 16860237
(12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 30607864
2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 42065545
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methylpropyl)acetamide
CID 16860897
2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methoxyethyl)acetamide
CID 16860449
N-[2-(diethylamino)ethyl]-2-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476877
12-(2-morpholin-4-yl-2-oxoethyl)-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859101
2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 16859157
2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methylphenyl)acetamide
CID 16860734
N-[(4-chlorophenyl)methyl]-2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860482
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide
CID 16860112

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 16859565) is 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide is Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is AQOWAZFNPRSKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-15-3-2-4-16(11-15)28-20-18(13-24-28)21(30)27-17(14-32-22(27)25-20)12-19(29)23-5-6-26-7-9-31-10-8-26/h2-4,11,13,17H,5-10,12,14H2,1H3,(H,23,29).
What are the key properties of 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 454.56 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 16859565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).