4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide

C20H21N5O2S — CID 20904633

IUPAC4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide
SMILESCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3cccc(C)c3)nnc12
InChIInChI=1S/C20H21N5O2S/c1-3-24-19(27)18-15(10-11-28-18)25-16(22-23-20(24)25)8-5-9-17(26)21-14-7-4-6-13(2)12-14/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,21,26)
InChIKeyARYQHPFPUZDZIH-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.40
Rot. Bonds6

About 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide

4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide (PubChem CID 20904633) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide.

Molecular Properties

Compound Name4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide
PubChem CID20904633
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide
SMILESCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3cccc(C)c3)nnc12
InChIInChI=1S/C20H21N5O2S/c1-3-24-19(27)18-15(10-11-28-18)25-16(22-23-20(24)25)8-5-9-17(26)21-14-7-4-6-13(2)12-14/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,21,26)
InChIKeyARYQHPFPUZDZIH-UHFFFAOYSA-N
XLogP3.40
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide with MolForge

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Related Compounds

N-(3-methylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904694
N-(3,4-dimethylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904689
N-(4-bromo-3-methylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 18590889
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-phenylbutanamide
CID 6624747
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylsulfanylphenyl)butanamide
CID 7184636
N-(4-fluorophenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904682
N-(4-ethylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904711
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 20904546
N-(3-chloro-4-fluorophenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904680
N-(3,4-dimethoxyphenyl)-4-[8-(3-methoxypropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
CID 20904597
N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
CID 20904776
N-[2-(cyclohexen-1-yl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904635

Frequently Asked Questions

What is the IUPAC name of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide?
The IUPAC name of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide (CID 20904633) is 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide.
What is the SMILES notation for 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide?
The canonical SMILES for 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide is CCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3cccc(C)c3)nnc12.
What is the InChIKey of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide?
The InChIKey is ARYQHPFPUZDZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-3-24-19(27)18-15(10-11-28-18)25-16(22-23-20(24)25)8-5-9-17(26)21-14-7-4-6-13(2)12-14/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,21,26).
What are the key properties of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide?
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide has a molecular weight of 395.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide is sourced from PubChem (CID 20904633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).