2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide

C26H32N4O2S — CID 161376813

IUPAC2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
SMILESCN(C)C1CCC(Oc2nc(Cc3ccccc3)nc3sc4c(c23)C(CC(N)=O)CC4)CC1
InChIInChI=1S/C26H32N4O2S/c1-30(2)18-9-11-19(12-10-18)32-25-24-23-17(15-21(27)31)8-13-20(23)33-26(24)29-22(28-25)14-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3,(H2,27,31)
InChIKeyVREMEILELRKLSP-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.44
Rot. Bonds7

About 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide

2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide (PubChem CID 161376813) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide.

Molecular Properties

Compound Name2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
PubChem CID161376813
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
SMILESCN(C)C1CCC(Oc2nc(Cc3ccccc3)nc3sc4c(c23)C(CC(N)=O)CC4)CC1
InChIInChI=1S/C26H32N4O2S/c1-30(2)18-9-11-19(12-10-18)32-25-24-23-17(15-21(27)31)8-13-20(23)33-26(24)29-22(28-25)14-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3,(H2,27,31)
InChIKeyVREMEILELRKLSP-UHFFFAOYSA-N
XLogP4.44
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The IUPAC name of 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide (CID 161376813) is 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide.
What is the SMILES notation for 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The canonical SMILES for 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide is CN(C)C1CCC(Oc2nc(Cc3ccccc3)nc3sc4c(c23)C(CC(N)=O)CC4)CC1.
What is the InChIKey of 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The InChIKey is VREMEILELRKLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-30(2)18-9-11-19(12-10-18)32-25-24-23-17(15-21(27)31)8-13-20(23)33-26(24)29-22(28-25)14-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3,(H2,27,31).
What are the key properties of 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide has a molecular weight of 464.64 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-benzyl-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide is sourced from PubChem (CID 161376813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).