2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide

C20H26N4O2S — CID 16670463

IUPAC2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide
SMILESCCn1c2cc(C)sc2c2cnn(CC(=O)NC3CCCCC3C)c(=O)c21
InChIInChI=1S/C20H26N4O2S/c1-4-23-16-9-13(3)27-19(16)14-10-21-24(20(26)18(14)23)11-17(25)22-15-8-6-5-7-12(15)2/h9-10,12,15H,4-8,11H2,1-3H3,(H,22,25)
InChIKeyPCMMIPTUEZVDKC-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.44
Rot. Bonds4

About 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide

2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide (PubChem CID 16670463) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide
PubChem CID16670463
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide
SMILESCCn1c2cc(C)sc2c2cnn(CC(=O)NC3CCCCC3C)c(=O)c21
InChIInChI=1S/C20H26N4O2S/c1-4-23-16-9-13(3)27-19(16)14-10-21-24(20(26)18(14)23)11-17(25)22-15-8-6-5-7-12(15)2/h9-10,12,15H,4-8,11H2,1-3H3,(H,22,25)
InChIKeyPCMMIPTUEZVDKC-UHFFFAOYSA-N
XLogP3.44
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide with MolForge

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Related Compounds

N-(2-methylcyclohexyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 20892100
2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 16670206
2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
CID 16670278
N-cyclopentyl-2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
CID 16670609
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-methylcyclohexyl)acetamide
CID 20892210
10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 95797251
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 92668590
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98466593
10-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670224
4,7-dimethyl-10-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670246
2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid
CID 16672547
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 136865046

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide (CID 16670463) is 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide is CCn1c2cc(C)sc2c2cnn(CC(=O)NC3CCCCC3C)c(=O)c21.
What is the InChIKey of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide?
The InChIKey is PCMMIPTUEZVDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-4-23-16-9-13(3)27-19(16)14-10-21-24(20(26)18(14)23)11-17(25)22-15-8-6-5-7-12(15)2/h9-10,12,15H,4-8,11H2,1-3H3,(H,22,25).
What are the key properties of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide?
2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide has a molecular weight of 386.52 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 16670463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).