1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone

C22H25N4O2S+ — CID 9281487

IUPAC1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCC4)c1
InChIInChI=1S/C22H24N4O2S/c1-14(27)15-4-2-5-16(12-15)23-21-20-17-6-3-7-18(17)29-22(20)25-19(24-21)13-26-8-10-28-11-9-26/h2,4-5,12H,3,6-11,13H2,1H3,(H,23,24,25)/p+1
InChIKeyKNWPDIHDDCNWKV-UHFFFAOYSA-O
MW409.54 g/mol
LogP2.54
Rot. Bonds5

About 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone

1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone (PubChem CID 9281487) has the molecular formula C22H25N4O2S+ and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone
PubChem CID9281487
Molecular FormulaC22H25N4O2S+
Molecular Weight409.54 g/mol
Exact Mass409.17
IUPAC Name1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCC4)c1
InChIInChI=1S/C22H24N4O2S/c1-14(27)15-4-2-5-16(12-15)23-21-20-17-6-3-7-18(17)29-22(20)25-19(24-21)13-26-8-10-28-11-9-26/h2,4-5,12H,3,6-11,13H2,1H3,(H,23,24,25)/p+1
InChIKeyKNWPDIHDDCNWKV-UHFFFAOYSA-O
XLogP2.54
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2460468
methyl 4-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]butanoate
CID 9195746
N-(2-morpholin-4-ium-4-ylethyl)-10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9282515
N-cyclopropyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2442359
3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 91965762
diethyl-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]propyl]azanium
CID 2500023
4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 2686501
4-[[12-(2,4-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9195811
4-[(12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)methyl]morpholin-4-ium
CID 2686201
3-[(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol
CID 93214043
4-[[12-(2-chloro-5-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 2685983
ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate
CID 9283057

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone (CID 9281487) is 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCC4)c1.
What is the InChIKey of 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone?
The InChIKey is KNWPDIHDDCNWKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4O2S/c1-14(27)15-4-2-5-16(12-15)23-21-20-17-6-3-7-18(17)29-22(20)25-19(24-21)13-26-8-10-28-11-9-26/h2,4-5,12H,3,6-11,13H2,1H3,(H,23,24,25)/p+1.
What are the key properties of 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone?
1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone has a molecular weight of 409.54 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone is sourced from PubChem (CID 9281487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).