2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide

C21H22N4O3S — CID 20884507

IUPAC2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCc1cc2c(cc3c(=O)n(CC(=O)NCc4ccc(OC(C)C)cc4)ncn32)s1
InChIInChI=1S/C21H22N4O3S/c1-13(2)28-16-6-4-15(5-7-16)10-22-20(26)11-25-21(27)18-9-19-17(8-14(3)29-19)24(18)12-23-25/h4-9,12-13H,10-11H2,1-3H3,(H,22,26)
InChIKeyQZTXGQLDWHXMMK-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.12
Rot. Bonds6

About 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide

2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide (PubChem CID 20884507) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
PubChem CID20884507
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCc1cc2c(cc3c(=O)n(CC(=O)NCc4ccc(OC(C)C)cc4)ncn32)s1
InChIInChI=1S/C21H22N4O3S/c1-13(2)28-16-6-4-15(5-7-16)10-22-20(26)11-25-21(27)18-9-19-17(8-14(3)29-19)24(18)12-23-25/h4-9,12-13H,10-11H2,1-3H3,(H,22,26)
InChIKeyQZTXGQLDWHXMMK-UHFFFAOYSA-N
XLogP3.12
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide with MolForge

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Related Compounds

2-(4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 20953505
N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884483
2-(4-oxocinnolin-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 134049978
2-(4-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 20884534
N-[(4-chlorophenyl)methyl]-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 6623376
2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 20884494
2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 20884947
N-[(3,4-dimethylphenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 46857576
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20884249
2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 20884907
2-(4-methylphenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 43911022
N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20884948

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide (CID 20884507) is 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide is Cc1cc2c(cc3c(=O)n(CC(=O)NCc4ccc(OC(C)C)cc4)ncn32)s1.
What is the InChIKey of 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The InChIKey is QZTXGQLDWHXMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13(2)28-16-6-4-15(5-7-16)10-22-20(26)11-25-21(27)18-9-19-17(8-14(3)29-19)24(18)12-23-25/h4-9,12-13H,10-11H2,1-3H3,(H,22,26).
What are the key properties of 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 20884507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).