2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide

C18H17N5O2S — CID 53019616

IUPAC2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c(C)cc3nc4sc(C)nn4c(=O)c32)c1
InChIInChI=1S/C18H17N5O2S/c1-10-5-4-6-13(7-10)19-15(24)9-22-11(2)8-14-16(22)17(25)23-18(20-14)26-12(3)21-23/h4-8H,9H2,1-3H3,(H,19,24)
InChIKeyMGCFZFBAUOZQQV-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.67
Rot. Bonds3

About 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide

2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide (PubChem CID 53019616) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide
PubChem CID53019616
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c(C)cc3nc4sc(C)nn4c(=O)c32)c1
InChIInChI=1S/C18H17N5O2S/c1-10-5-4-6-13(7-10)19-15(24)9-22-11(2)8-14-16(22)17(25)23-18(20-14)26-12(3)21-23/h4-8H,9H2,1-3H3,(H,19,24)
InChIKeyMGCFZFBAUOZQQV-UHFFFAOYSA-N
XLogP2.67
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide with MolForge

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Related Compounds

2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 53019629
N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide
CID 46860787
N-(2-chloro-4-fluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide
CID 53019645
2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N,N-diethylacetamide
CID 46860784
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylphenyl)acetamide
CID 17129197
2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-N-(3-methylphenyl)acetamide
CID 22424061
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370019
2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 51370000
N-(3-methylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]acetamide
CID 61284009
2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-methylphenyl)acetamide
CID 16906134
N-(3-methylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2904511

Frequently Asked Questions

What is the IUPAC name of 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide (CID 53019616) is 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c(C)cc3nc4sc(C)nn4c(=O)c32)c1.
What is the InChIKey of 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide?
The InChIKey is MGCFZFBAUOZQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-10-5-4-6-13(7-10)19-15(24)9-22-11(2)8-14-16(22)17(25)23-18(20-14)26-12(3)21-23/h4-8H,9H2,1-3H3,(H,19,24).
What are the key properties of 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide?
2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide has a molecular weight of 367.43 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 53019616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).