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

C15H19N5O2S — CID 46860784

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,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(C)cc2nc3sc(C)nn3c(=O)c21
InChIInChI=1S/C15H19N5O2S/c1-5-18(6-2)12(21)8-19-9(3)7-11-13(19)14(22)20-15(16-11)23-10(4)17-20/h7H,5-6,8H2,1-4H3
InChIKeyLBXIMORJRAACNK-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.59
Rot. Bonds4

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,N-diethylacetamide

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 (PubChem CID 46860784) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 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,N-diethylacetamide.

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,N-diethylacetamide
PubChem CID46860784
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
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,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(C)cc2nc3sc(C)nn3c(=O)c21
InChIInChI=1S/C15H19N5O2S/c1-5-18(6-2)12(21)8-19-9(3)7-11-13(19)14(22)20-15(16-11)23-10(4)17-20/h7H,5-6,8H2,1-4H3
InChIKeyLBXIMORJRAACNK-UHFFFAOYSA-N
XLogP1.59
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.59
H-Bond Donors ≤ 50
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,N-diethylacetamide 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-methylphenyl)acetamide
CID 53019616
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
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-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-(2,5-dimethylpyrrol-1-yl)-N,N-diethylacetamide
CID 110688830
N,N-diethyl-2-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]acetamide
CID 4079953
methyl 2-[ethyl-[2-(2-methylindol-1-yl)acetyl]amino]acetate
CID 61383658
N,N-diethyl-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410608
2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]-N,N-diethylacetamide
CID 118631178
ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4737233
2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)-N,N-diethylacetamide
CID 82099388
3-[2-(diethylamino)-2-oxoethyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxylic acid
CID 82225302

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,N-diethylacetamide?
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,N-diethylacetamide (CID 46860784) 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,N-diethylacetamide.
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,N-diethylacetamide?
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,N-diethylacetamide is CCN(CC)C(=O)Cn1c(C)cc2nc3sc(C)nn3c(=O)c21.
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,N-diethylacetamide?
The InChIKey is LBXIMORJRAACNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-5-18(6-2)12(21)8-19-9(3)7-11-13(19)14(22)20-15(16-11)23-10(4)17-20/h7H,5-6,8H2,1-4H3.
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,N-diethylacetamide?
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 has a molecular weight of 333.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 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,N-diethylacetamide is sourced from PubChem (CID 46860784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).