N-(4-ethoxyphenyl)-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)butanamide

C20H21N5O3S — CID 7184626

IUPACN-(4-ethoxyphenyl)-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)butanamide
SMILESCCOc1ccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C20H21N5O3S/c1-3-28-14-9-7-13(8-10-14)21-17(26)6-4-5-16-22-23-20-24(2)19(27)18-15(25(16)20)11-12-29-18/h7-12H,3-6H2,1-2H3,(H,21,26)
InChIKeyRPWBCOSXJSEPBN-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.00
Rot. Bonds7

About N-(4-ethoxyphenyl)-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)butanamide

N-(4-ethoxyphenyl)-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)butanamide (PubChem CID 7184626) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-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)butanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-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)butanamide
PubChem CID7184626
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(4-ethoxyphenyl)-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)butanamide
SMILESCCOc1ccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C20H21N5O3S/c1-3-28-14-9-7-13(8-10-14)21-17(26)6-4-5-16-22-23-20-24(2)19(27)18-15(25(16)20)11-12-29-18/h7-12H,3-6H2,1-2H3,(H,21,26)
InChIKeyRPWBCOSXJSEPBN-UHFFFAOYSA-N
XLogP3.00
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-ethoxyphenyl)-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)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-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)butanamide?
The IUPAC name of N-(4-ethoxyphenyl)-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)butanamide (CID 7184626) is N-(4-ethoxyphenyl)-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)butanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-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)butanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-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)butanamide is CCOc1ccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-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)butanamide?
The InChIKey is RPWBCOSXJSEPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-3-28-14-9-7-13(8-10-14)21-17(26)6-4-5-16-22-23-20-24(2)19(27)18-15(25(16)20)11-12-29-18/h7-12H,3-6H2,1-2H3,(H,21,26).
What are the key properties of N-(4-ethoxyphenyl)-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)butanamide?
N-(4-ethoxyphenyl)-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)butanamide has a molecular weight of 411.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-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)butanamide is sourced from PubChem (CID 7184626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).