4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine

C22H25N3O2S — CID 9282368

IUPAC4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
SMILESCc1cc(C)cc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1
InChIInChI=1S/C22H25N3O2S/c1-14-10-15(2)12-16(11-14)27-21-20-17-4-3-5-18(17)28-22(20)24-19(23-21)13-25-6-8-26-9-7-25/h10-12H,3-9,13H2,1-2H3
InChIKeyBFMFTLXWLAPXOP-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.42
Rot. Bonds4

About 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine

4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine (PubChem CID 9282368) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
PubChem CID9282368
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
SMILESCc1cc(C)cc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1
InChIInChI=1S/C22H25N3O2S/c1-14-10-15(2)12-16(11-14)27-21-20-17-4-3-5-18(17)28-22(20)24-19(23-21)13-25-6-8-26-9-7-25/h10-12H,3-9,13H2,1-2H3
InChIKeyBFMFTLXWLAPXOP-UHFFFAOYSA-N
XLogP4.42
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine with MolForge

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Related Compounds

4-[[12-(2,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2396046
4-[[12-(4-chloro-3-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2686794
4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
CID 2686395
4-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]benzamide
CID 9108860
N-[3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]phenyl]acetamide
CID 2686059
5-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-2,3-dihydroinden-1-one
CID 133486402
4-[[12-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2396042
4-[[4-(3-methyl-2-nitrophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 133391346
4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2563117
4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2107037
4-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 2686442
2-fluoro-6-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
CID 133391514

Frequently Asked Questions

What is the IUPAC name of 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine?
The IUPAC name of 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine (CID 9282368) is 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine.
What is the SMILES notation for 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine?
The canonical SMILES for 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine is Cc1cc(C)cc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1.
What is the InChIKey of 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine?
The InChIKey is BFMFTLXWLAPXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14-10-15(2)12-16(11-14)27-21-20-17-4-3-5-18(17)28-22(20)24-19(23-21)13-25-6-8-26-9-7-25/h10-12H,3-9,13H2,1-2H3.
What are the key properties of 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine?
4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine has a molecular weight of 395.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine is sourced from PubChem (CID 9282368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).