2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide

C20H28N4O2S — CID 131993707

IUPAC2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)CC1CCc2sc3ncnc(NC4CCCCC4)c3c21
InChIInChI=1S/C20H28N4O2S/c1-24(9-10-25)16(26)11-13-7-8-15-17(13)18-19(21-12-22-20(18)27-15)23-14-5-3-2-4-6-14/h12-14,25H,2-11H2,1H3,(H,21,22,23)
InChIKeyHPXVKARKJPWBBO-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.31
Rot. Bonds6

About 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide

2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 131993707) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID131993707
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)CC1CCc2sc3ncnc(NC4CCCCC4)c3c21
InChIInChI=1S/C20H28N4O2S/c1-24(9-10-25)16(26)11-13-7-8-15-17(13)18-19(21-12-22-20(18)27-15)23-14-5-3-2-4-6-14/h12-14,25H,2-11H2,1H3,(H,21,22,23)
InChIKeyHPXVKARKJPWBBO-UHFFFAOYSA-N
XLogP3.31
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide (CID 131993707) is 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide is CN(CCO)C(=O)CC1CCc2sc3ncnc(NC4CCCCC4)c3c21.
What is the InChIKey of 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is HPXVKARKJPWBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-24(9-10-25)16(26)11-13-7-8-15-17(13)18-19(21-12-22-20(18)27-15)23-14-5-3-2-4-6-14/h12-14,25H,2-11H2,1H3,(H,21,22,23).
What are the key properties of 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 388.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 131993707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).