N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

C21H29N5O2S — CID 20884350

IUPACN-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCCc1nn(CC(=O)NCCN(C)C2CCCCC2)c(=O)c2cc3sccc3n12
InChIInChI=1S/C21H29N5O2S/c1-3-19-23-25(21(28)17-13-18-16(26(17)19)9-12-29-18)14-20(27)22-10-11-24(2)15-7-5-4-6-8-15/h9,12-13,15H,3-8,10-11,14H2,1-2H3,(H,22,27)
InChIKeyAHHTYUYZYHWEPO-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.65
Rot. Bonds7

About N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (PubChem CID 20884350) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
PubChem CID20884350
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCCc1nn(CC(=O)NCCN(C)C2CCCCC2)c(=O)c2cc3sccc3n12
InChIInChI=1S/C21H29N5O2S/c1-3-19-23-25(21(28)17-13-18-16(26(17)19)9-12-29-18)14-20(27)22-10-11-24(2)15-7-5-4-6-8-15/h9,12-13,15H,3-8,10-11,14H2,1-2H3,(H,22,27)
InChIKeyAHHTYUYZYHWEPO-UHFFFAOYSA-N
XLogP2.65
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide 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-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (CID 20884350) is N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The canonical SMILES for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is CCc1nn(CC(=O)NCCN(C)C2CCCCC2)c(=O)c2cc3sccc3n12.
What is the InChIKey of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The InChIKey is AHHTYUYZYHWEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-19-23-25(21(28)17-13-18-16(26(17)19)9-12-29-18)14-20(27)22-10-11-24(2)15-7-5-4-6-8-15/h9,12-13,15H,3-8,10-11,14H2,1-2H3,(H,22,27).
What are the key properties of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide has a molecular weight of 415.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 20884350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).