2-[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]-N-(5-fluoro-2-pyridinyl)acetamide

C24H28FN5O2S — CID 77411443

IUPAC2-[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]-N-(5-fluoro-2-pyridinyl)acetamide
SMILESCN(C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)Nc2ccc(F)cn2)CC4)CC1
InChIInChI=1S/C24H28FN5O2S/c1-30(2)16-5-7-17(8-6-16)32-23-22-21-14(3-9-18(21)33-24(22)28-13-27-23)11-20(31)29-19-10-4-15(25)12-26-19/h4,10,12-14,16-17H,3,5-9,11H2,1-2H3,(H,26,29,31)
InChIKeyQXGPEVQKTWOOBW-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.54
Rot. Bonds6

About 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide

2-[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]-N-(5-fluoro-2-pyridinyl)acetamide (PubChem CID 77411443) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[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]-N-(5-fluoro-2-pyridinyl)acetamide
PubChem CID77411443
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name2-[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]-N-(5-fluoro-2-pyridinyl)acetamide
SMILESCN(C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)Nc2ccc(F)cn2)CC4)CC1
InChIInChI=1S/C24H28FN5O2S/c1-30(2)16-5-7-17(8-6-16)32-23-22-21-14(3-9-18(21)33-24(22)28-13-27-23)11-20(31)29-19-10-4-15(25)12-26-19/h4,10,12-14,16-17H,3,5-9,11H2,1-2H3,(H,26,29,31)
InChIKeyQXGPEVQKTWOOBW-UHFFFAOYSA-N
XLogP4.54
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide?
The IUPAC name of 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide (CID 77411443) is 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide?
The canonical SMILES for 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide is CN(C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)Nc2ccc(F)cn2)CC4)CC1.
What is the InChIKey of 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide?
The InChIKey is QXGPEVQKTWOOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c1-30(2)16-5-7-17(8-6-16)32-23-22-21-14(3-9-18(21)33-24(22)28-13-27-23)11-20(31)29-19-10-4-15(25)12-26-19/h4,10,12-14,16-17H,3,5-9,11H2,1-2H3,(H,26,29,31).
What are the key properties of 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide?
2-[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]-N-(5-fluoro-2-pyridinyl)acetamide has a molecular weight of 469.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-N-(5-fluoro-2-pyridinyl)acetamide is sourced from PubChem (CID 77411443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).