5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C22H34N4O3S — CID 42843894

IUPAC5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCC(C)(O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3
InChIInChI=1S/C22H34N4O3S/c1-22(2,28)15-26(9-8-25-10-12-29-13-11-25)14-18-23-20(27)19-16-6-4-3-5-7-17(16)30-21(19)24-18/h28H,3-15H2,1-2H3,(H,23,24,27)
InChIKeyLMXNGWFKOSBVKJ-UHFFFAOYSA-N
MW434.61 g/mol
LogP2.16
Rot. Bonds7

About 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 42843894) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID42843894
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Name5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCC(C)(O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3
InChIInChI=1S/C22H34N4O3S/c1-22(2,28)15-26(9-8-25-10-12-29-13-11-25)14-18-23-20(27)19-16-6-4-3-5-7-17(16)30-21(19)24-18/h28H,3-15H2,1-2H3,(H,23,24,27)
InChIKeyLMXNGWFKOSBVKJ-UHFFFAOYSA-N
XLogP2.16
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-[[(2-hydroxy-3-methylbutyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843895
[(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
CID 93182065
2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182098
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29460942
2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839461
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
2-[[2-hydroxybutyl(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839066
10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 86976688
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
2-[[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;dihydrochloride
CID 119854061
5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843907

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 42843894) is 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is CC(C)(O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3.
What is the InChIKey of 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is LMXNGWFKOSBVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-22(2,28)15-26(9-8-25-10-12-29-13-11-25)14-18-23-20(27)19-16-6-4-3-5-7-17(16)30-21(19)24-18/h28H,3-15H2,1-2H3,(H,23,24,27).
What are the key properties of 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 434.61 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42843894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).