2-[(3R)-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 161376812

IUPAC2-[(3R)-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@@H](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)/t17-,18?,19?/m1/s1
InChIKeyVREMEILELRKLSP-LMDPOFIKSA-N
MW464.64 g/mol
LogP4.44
Rot. Bonds7

About 2-[(3R)-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-[(3R)-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 161376812) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[(3R)-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-[(3R)-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 CID161376812
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name2-[(3R)-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@@H](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)/t17-,18?,19?/m1/s1
InChIKeyVREMEILELRKLSP-LMDPOFIKSA-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-[(3R)-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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Related Compounds

(S)-2-Hydroxy-3-((R)-4-((trans-4-morpholinocyclohexyl)oxy)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-5-yl)propanamide
CID 86343751
5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine-5-acetamide, 6,7-dihydro-4-[[trans-4-(4-morpholinyl)cyclohexyl]oxy]-, (5R)-
CID 68115559
N-{4-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)oxy]phenyl}benzamide
CID 982755
N-{4-[(2-Methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-D]pyrimidin-4-YL)oxy]phenyl}acetamide
CID 705906
2-[(3S)-12-[[4-(dimethylamino)cyclohexyl]oxy]-7-thia-9,11-diazatricyclo[6.4.0.0[2,6]]dodeca-1(8),2(6),9,11-tetraen-3-yl]-N-(5-fluoropyridin-2-yl)acetamide
CID 68110359
2-[(3R)-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 68115380
tert-butyl N-(4-[[(3R)-3-[[(5-fluoropyridin-2-yl)carbamoyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.0[2,6]]dodeca-1(8),2(6),9,11-tetraen-12-yl]oxy]cyclohexyl)-N-methylcarbamate
CID 68115531
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
tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
CID 77412665
2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
CID 86290963
3-[(3R)-12-[[4-(dimethylamino)cyclohexyl]oxy]-7-thia-9,11-diazatricyclo[6.4.0.0[2,6]]dodeca-1(8),2(6),9,11-tetraen-3-yl]-2,2-difluoropropanamide
CID 86344887
2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
CID 86345068

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-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-[(3R)-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 161376812) is 2-[(3R)-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-[(3R)-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-[(3R)-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@@H](CC(N)=O)CC4)CC1.
What is the InChIKey of 2-[(3R)-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-LMDPOFIKSA-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)/t17-,18?,19?/m1/s1.
What are the key properties of 2-[(3R)-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-[(3R)-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-[(3R)-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 161376812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).