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

C23H36N4O3S — CID 42843895

IUPAC5-[[(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
SMILESCC(C)C(O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3
InChIInChI=1S/C23H36N4O3S/c1-16(2)18(28)14-27(9-8-26-10-12-30-13-11-26)15-20-24-22(29)21-17-6-4-3-5-7-19(17)31-23(21)25-20/h16,18,28H,3-15H2,1-2H3,(H,24,25,29)
InChIKeyXEUGHNLDKJFOPA-UHFFFAOYSA-N
MW448.63 g/mol
LogP2.40
Rot. Bonds8

About 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

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 (PubChem CID 42843895) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID42843895
Molecular FormulaC23H36N4O3S
Molecular Weight448.63 g/mol
Exact Mass448.25
IUPAC Name5-[[(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
SMILESCC(C)C(O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3
InChIInChI=1S/C23H36N4O3S/c1-16(2)18(28)14-27(9-8-26-10-12-30-13-11-26)15-20-24-22(29)21-17-6-4-3-5-7-19(17)31-23(21)25-20/h16,18,28H,3-15H2,1-2H3,(H,24,25,29)
InChIKeyXEUGHNLDKJFOPA-UHFFFAOYSA-N
XLogP2.40
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(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
2-[[2-hydroxybutyl(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839066
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
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016113
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-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183401
10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185
10-[[2-hydroxyhex-5-enyl(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016265
2-[[[(2S)-2-hydroxypentyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182287
10-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3.
What is the InChIKey of 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?
The InChIKey is XEUGHNLDKJFOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3S/c1-16(2)18(28)14-27(9-8-26-10-12-30-13-11-26)15-20-24-22(29)21-17-6-4-3-5-7-19(17)31-23(21)25-20/h16,18,28H,3-15H2,1-2H3,(H,24,25,29).
What are the key properties of 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?
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 has a molecular weight of 448.63 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42843895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).